2-amino-3-methylbutan-1-ol hydrochloride

• ChemBase ID: 113049
• Molecular Formular: C5H14ClNO
• Molecular Mass: 139.62376
• Monoisotopic Mass: 139.07639175
• SMILES: C(N)(C(C)C)CO.Cl
• Canonical SMILES: OCC(C(C)C)N.Cl
• InChI: InChI=1S/C5H13NO.ClH/c1-4(2)5(6)3-7;/h4-5,7H,3,6H2,1-2H3;1H
• InChIKey: CYONGLLQMUYOPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methylbutan-1-ol hydrochloride
• IUPAC Traditional name: 2-amino-3-methyl-1-butanol hydrochloride
• Synonyms: (2S)-2-amino-3-methylbutan-1-ol hydrochloride

Database IDs

• CAS Number: 17016-89-6
• MDL Number: MFCD00050559
• PubChem SID: 162097616
• PubChem CID: 71299785

CALCULATED PROPERTIES

• Acid pKa: 15.1198635
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.0263493
• LogD (pH = 7.4): -2.4011502
• Log P: -0.011490631
• Molar Refractivity: 29.6255 cm^3
• Polarizability: 12.084012 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%