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1,3-Benzenedimethanol,4-hydroxy-a1-[[[2-(4-methoxyphenyl)-1-methylethyl]amino]methyl]- (18910-65-1)

Identification
Name:1,3-Benzenedimethanol,4-hydroxy-a1-[[[2-(4-methoxyphenyl)-1-methylethyl]amino]methyl]-
Synonyms:m-Xylene-a,a'-diol, 4-hydroxy-a1-[[(p-methoxy-a-methylphenethyl)amino]methyl]- (8CI); 4-Hydroxy-a1-[[(p-methoxy-a-methylphenethyl)amino]methyl]-m-xylene-a1,a3-diol; AH 3923; Salmefamol
CAS:18910-65-1
EINECS: 242-662-5
Molecular Formula: C19H25 N O4
Molecular Weight: 0
InChI: InChI=1/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3/t13-,19+/m1/s1
Molecular Structure: (C19H25NO4) m-Xylene-a,a'-diol, 4-hydroxy-a1-[[(p-methoxy-a-methylphenethyl)amino]methyl]- (8CI); 4-Hydroxy-a1-[...
Properties
Flash Point: 288.5°C
Boiling Point: 553.4°Cat760mmHg
Density:1.2g/cm3
Refractive index:1.598
Specification:

The CAS register number of Salmefamol is 18910-65-1. It also can be called as 4-Hydroxy-alpha1-[[[2-(4-methoxyphenyl)-1-methylethyl]amino]methyl]-1,3-benzenedimethanol and the IUPAC name about this chemical is 4-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]ethyl]-2-(hydroxymethyl)phenol. The molecular formula about this chemical is C19H25NO4 and molecular weight is 331.41. Classification code about this chemical is Drug / Therapeutic Agent.

Physical properties about Salmefamol are: (1)ACD/LogP: 1.08; (2)ACD/LogD (pH 5.5): -1.9; (3)ACD/LogD (pH 7.4): -0.6; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1; (7)ACD/KOC (pH 7.4): 1.93; (8)#H bond acceptors: 5; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 11; (11)Polar Surface Area: 40.16Å2; (12)Index of Refraction: 1.598; (13)Molar Refractivity: 94.29 cm3; (14)Molar Volume: 276.1 cm3; (15)Polarizability: 37.37x10-24cm3; (16)Surface Tension: 51.9 dyne/cm; (17)Enthalpy of Vaporization: 87.78 kJ/mol; (18)Boiling Point: 553.4 °C at 760 mmHg; (19)Vapour Pressure: 4.43E-13 mmHg at 25°C.

The Salmefamol is a beta adrenergic stimulant similar to albuterol and it can be used as a bronchodilator with little effect on the cardiovascular system.

You can still convert the following datas into molecular structure:
(1)SMILES: OCc1cc(ccc1O)C(O)CNC(C)Cc2ccc(OC)cc2
(2)InChI: InChI=1/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3
(3)InChIKey: VPMWDFRZSIMDKW-UHFFFAOYAS
(4)Std. InChI: InChI=1S/C19H25NO4/c1-13(9-14-3-6-17(24-2)7-4-14)20-11-19(23)15-5-8-18(22)16(10-15)12-21/h3-8,10,13,19-23H,9,11-12H2,1-2H3
(5)Std. InChIKey: VPMWDFRZSIMDKW-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 1gm/kg (1000mg/kg)   Postgraduate Medical Journal. Vol. 51, Pg. 627, 1975.
rat LD50 oral > 1gm/kg (1000mg/kg)   Postgraduate Medical Journal. Vol. 51, Pg. 627, 1975.
 

Flash Point: 288.5°C
Safety Data
 

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