(2S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one hydrochloride

• ChemBase ID: 274508
• Molecular Formular: C9H19ClN2O
• Molecular Mass: 206.71296
• Monoisotopic Mass: 206.11859092
• SMILES: C(=O)(N1CCCC1)[C@@H](N)C(C)C.Cl
• Canonical SMILES: N[C@H](C(=O)N1CCCC1)C(C)C.Cl
• InChI: InChI=1S/C9H18N2O.ClH/c1-7(2)8(10)9(12)11-5-3-4-6-11;/h7-8H,3-6,10H2,1-2H3;1H/t8-;/m0./s1
• InChIKey: NOSWZVAQTQGCDW-QRPNPIFTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one hydrochloride
• IUPAC Traditional name: (2S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one hydrochloride
• Synonyms: (2S)-2-amino-3-methyl-1-(pyrrolidin-1-yl)butan-1-one hydrochloride

Database IDs

• MDL Number: MFCD18838850
• PubChem SID: 164330418
• PubChem CID: 54593207

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.364332
• LogD (pH = 7.4): -0.77968824
• Log P: 0.3549909
• Molar Refractivity: 48.6495 cm^3
• Polarizability: 19.311396 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 166 - 168°C
• Hydrophobicity(logP): 0.417

Product Information

• Purity: 95%