(3S)-3-amino-2,4-dimethylpentan-2-ol

• ChemBase ID: 143035
• Molecular Formular: C7H17NO
• Molecular Mass: 131.21598
• Monoisotopic Mass: 131.13101417
• SMILES: CC(C)[C@@H](C(C)(C)O)N
• Canonical SMILES: CC([C@@H](C(O)(C)C)N)C
• InChI: InChI=1S/C7H17NO/c1-5(2)6(8)7(3,4)9/h5-6,9H,8H2,1-4H3/t6-/m0/s1
• InChIKey: HPSNEEWVFSIINY-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-2,4-dimethylpentan-2-ol
• IUPAC Traditional name: (3S)-3-amino-2,4-dimethylpentan-2-ol
• Synonyms: (S)-3-Amino-2,4-dimethyl-2-pentanol hydrochloride; (S)-3-氨基-2,4-二甲基-2-戊醇 盐酸盐

Database IDs

• MDL Number: MFCD19203234
• PubChem SID: 162237259
• PubChem CID: 55280976

CALCULATED PROPERTIES

• Acid pKa: 14.720929
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.3339624
• LogD (pH = 7.4): -1.8032625
• Log P: 0.6856611
• Molar Refractivity: 38.6825 cm^3
• Polarizability: 15.770842 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102 °C
• Optical Rotation: [α]22/D -10.0°, c = 0.5 in chloroform

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Linear Formula: C7H17NO · HCl

DETAILS

Sigma Aldrich - 719307

Packaging
1 g in glass bottle