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

• ChemBase ID: 255663
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: C(=O)(CNC(C)C)O.Cl
• Canonical SMILES: CC(NCC(=O)O)C.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-4(2)6-3-5(7)8;/h4,6H,3H2,1-2H3,(H,7,8);1H
• InChIKey: DCWSQKVLRUNDIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(propan-2-yl)amino]acetic acid hydrochloride
• IUPAC Traditional name: (isopropylamino)acetic acid hydrochloride
• Synonyms: (isopropylamino)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD09971638
• PubChem SID: 164311573
• PubChem CID: 19986908

CALCULATED PROPERTIES

• Acid pKa: 2.2958353
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.413017
• LogD (pH = 7.4): -2.4130976
• Log P: -2.4128714
• Molar Refractivity: 29.9454 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): -2.286

Product Information

• Purity: 95%