2-[(butan-2-yl)amino]acetic acid hydrochloride

• ChemBase ID: 258616
• Molecular Formular: C6H14ClNO2
• Molecular Mass: 167.63386
• Monoisotopic Mass: 167.07130637
• SMILES: C(=O)(CNC(CC)C)O.Cl
• Canonical SMILES: CC(NCC(=O)O)CC.Cl
• InChI: InChI=1S/C6H13NO2.ClH/c1-3-5(2)7-4-6(8)9;/h5,7H,3-4H2,1-2H3,(H,8,9);1H
• InChIKey: CXYKQJSHEIETDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(butan-2-yl)amino]acetic acid hydrochloride
• IUPAC Traditional name: (sec-butylamino)acetic acid hydrochloride
• Synonyms: 2-(butan-2-ylamino)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD11833470
• PubChem SID: 164314526
• PubChem CID: 24186929

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.8905683
• LogD (pH = 7.4): -1.8905219
• Log P: -1.8903911
• Molar Refractivity: 34.4694 cm^3
• Polarizability: 13.835553 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.3792896
• H Acceptors: 3
• H Donor: 2

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -1.757

Product Information

• Purity: 95%