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2-Pyridinamine,5-bromo-4-methyl- (98198-48-2)

Identification
Name:2-Pyridinamine,5-bromo-4-methyl-
Synonyms:4-Picoline,2-amino-5-bromo- (6CI);2-Amino-5-bromo-4-picoline;5-Bromo-4-methylpyridin-2-amine;
CAS:98198-48-2
Molecular Formula: C6H7BrN2
Molecular Weight: 187.04
InChI: InChI=1/C6H7BrN2/c1-4-2-6(8)9-3-5(4)7/h2-3H,1H3,(H2,8,9)/p+1
Molecular Structure: (C6H7BrN2) 4-Picoline,2-amino-5-bromo- (6CI);2-Amino-5-bromo-4-picoline;5-Bromo-4-methylpyridin-2-amine;
Properties
Density:1.593 g/cm3
Appearance:Light yellow Cryst
Specification:

The IUPAC name of 2-amino-5-bromo-4-methylpridine is 5-bromo-4-methylpyridin-2-amine. With the CAS registry number 98198-48-2, it is also named as 2-Pyridinamine, 5-bromo-4-methyl-. The product's categories are Amines; Blocks; Bromides; Pyridines; Bromopyridines; Halopyridines; Boronic Acid; Halogenated Heterocycles; Heterocyclic Building Blocks; Amino-pyridine Series. It is light yellow crystal which is stable under normal temperature and pressure. Additionally, this cemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of 2-amino-5-bromo-4-methylpridine can be summarized as: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.24; (4)ACD/LogD (pH 7.4): 2.44; (5)ACD/BCF (pH 5.5): 26.79; (6)ACD/BCF (pH 7.4): 42.1; (7)ACD/KOC (pH 5.5): 321.4; (8)ACD/KOC (pH 7.4): 505.06; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.617; (13)Molar Refractivity: 41.09 cm3; (14)Molar Volume: 117.3 cm3; (15)Polarizability: 16.29×10-24 cm3; (16)Surface Tension: 52 dyne/cm; (17)Enthalpy of Vaporization: 49.16 kJ/mol; (18)Vapour Pressure: 0.0175 mmHg at 25°C; (19)Tautomer Count: 2; (20)Exact Mass: 185.979261; (21)MonoIsotopic Mass: 185.979261; (22)Topological Polar Surface Area: 38.9; (23)Heavy Atom Count: 9; (24)Complexity: 97.1.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:Brc1cnc(N)cc1C
2. InChI:InChI=1/C6H7BrN2/c1-4-2-6(8)9-3-5(4)7/h2-3H,1H3,(H2,8,9)
3. InChIKey:JDNCMHOKWINDKI-UHFFFAOYAH
4. Std. InChI:InChI=1S/C6H7BrN2/c1-4-2-6(8)9-3-5(4)7/h2-3H,1H3,(H2,8,9)
5. Std. InChIKey:JDNCMHOKWINDKI-UHFFFAOYSA-N

Report:

The IUPAC name of 2-amino-5-bromo-4-methylpridine is 5-bromo-4-methylpyridin-2-amine. With the CAS registry number 98198-48-2, it is also named as 2-Pyridinamine, 5-bromo-4-methyl-. The product's categories are Amines; Blocks; Bromides; Pyridines; Bromopyridines; Halopyridines; Boronic Acid; Halogenated Heterocycles; Heterocyclic Building Blocks; Amino-pyridine Series. It is light yellow crystal which is stable under normal temperature and pressure. Additionally, this cemical should be sealed in the container and stored in the cool and dry place.

The other characteristics of 2-amino-5-bromo-4-methylpridine can be summarized as: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.24; (4)ACD/LogD (pH 7.4): 2.44; (5)ACD/BCF (pH 5.5): 26.79; (6)ACD/BCF (pH 7.4): 42.1; (7)ACD/KOC (pH 5.5): 321.4; (8)ACD/KOC (pH 7.4): 505.06; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.617; (13)Molar Refractivity: 41.09 cm3; (14)Molar Volume: 117.3 cm3; (15)Polarizability: 16.29×10-24 cm3; (16)Surface Tension: 52 dyne/cm; (17)Enthalpy of Vaporization: 49.16 kJ/mol; (18)Vapour Pressure: 0.0175 mmHg at 25°C; (19)Tautomer Count: 2; (20)Exact Mass: 185.979261; (21)MonoIsotopic Mass: 185.979261; (22)Topological Polar Surface Area: 38.9; (23)Heavy Atom Count: 9; (24)Complexity: 97.1.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:Brc1cnc(N)cc1C
2. InChI:InChI=1/C6H7BrN2/c1-4-2-6(8)9-3-5(4)7/h2-3H,1H3,(H2,8,9)
3. InChIKey:JDNCMHOKWINDKI-UHFFFAOYAH
4. Std. InChI:InChI=1S/C6H7BrN2/c1-4-2-6(8)9-3-5(4)7/h2-3H,1H3,(H2,8,9)
5. Std. InChIKey:JDNCMHOKWINDKI-UHFFFAOYSA-N

Safety Data
Hazard Symbols Xi:Irritant
 

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