{4-[(2S)-1,2-diamino-1-(4-methoxyphenyl)-3-methylbutyl]phenyl}methanol

• ChemBase ID: 301353
• Molecular Formular: C19H26N2O2
• Molecular Mass: 314.42194
• Monoisotopic Mass: 314.19942808
• SMILES: CC(C)[C@@H](C(c1ccc(cc1)CO)(c1ccc(cc1)OC)N)N
• Canonical SMILES: OCc1ccc(cc1)C([C@H](C(C)C)N)(c1ccc(cc1)OC)N
• InChI: InChI=1S/C19H26N2O2/c1-13(2)18(20)19(21,15-6-4-14(12-22)5-7-15)16-8-10-17(23-3)11-9-16/h4-11,13,18,22H,12,20-21H2,1-3H3/t18-,19?/m0/s1
• InChIKey: DOVCBOMIMGVMAZ-OYKVQYDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(2S)-1,2-diamino-1-(4-methoxyphenyl)-3-methylbutyl]phenyl}methanol
• IUPAC Traditional name: {4-[(2S)-1,2-diamino-1-(4-methoxyphenyl)-3-methylbutyl]phenyl}methanol
• Synonyms: (S)-Daipen; (S)-(-)-1,1-Bis(4-methoxyphenyl)-3-methyl-1,2-butanediamine

Database IDs

• CAS Number: 148369-91-9
• MDL Number: MFCD02684540

CALCULATED PROPERTIES

• Acid pKa: 15.000561
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6420616
• LogD (pH = 7.4): 0.30660078
• Log P: 2.2503688
• Molar Refractivity: 93.5481 cm^3
• Polarizability: 37.173393 Å^3
• Polar Surface Area: 81.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-98°C
• Optical Rotation: -2.4 (c=0.5 in chloroform)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97+%