(3S)-3-aminobutan-1-ol hydrochloride

• ChemBase ID: 243192
• Molecular Formular: C4H12ClNO
• Molecular Mass: 125.59718
• Monoisotopic Mass: 125.06074169
• SMILES: Cl.N[C@H](CCO)C
• Canonical SMILES: C[C@@H](CCO)N.Cl
• InChI: InChI=1S/C4H11NO.ClH/c1-4(5)2-3-6;/h4,6H,2-3,5H2,1H3;1H/t4-;/m0./s1
• InChIKey: FMMFLYBTRIVTPX-WCCKRBBISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-aminobutan-1-ol hydrochloride
• IUPAC Traditional name: (3S)-3-aminobutan-1-ol hydrochloride
• Synonyms: (3S)-3-aminobutan-1-ol hydrochloride

Database IDs

• MDL Number: MFCD19105589
• PubChem SID: 164299102
• PubChem CID: 71463845

CALCULATED PROPERTIES

• Acid pKa: 15.92544
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.8595269
• LogD (pH = 7.4): -3.3488677
• Log P: -0.8390261
• Molar Refractivity: 25.4953 cm^3
• Polarizability: 10.242338 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.648

Product Information

• Purity: 95%