2-(propylamino)acetic acid hydrochloride

• ChemBase ID: 261635
• Molecular Formular: C5H12ClNO2
• Molecular Mass: 153.60728
• Monoisotopic Mass: 153.05565631
• SMILES: C(=O)(O)CNCCC.Cl
• Canonical SMILES: CCCNCC(=O)O.Cl
• InChI: InChI=1S/C5H11NO2.ClH/c1-2-3-6-4-5(7)8;/h6H,2-4H2,1H3,(H,7,8);1H
• InChIKey: MCLMPPQSHGLURZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propylamino)acetic acid hydrochloride
• IUPAC Traditional name: (propylamino)acetic acid hydrochloride
• Synonyms: 2-(propylamino)acetic acid hydrochloride

Database IDs

• MDL Number: MFCD12912942
• PubChem SID: 164317545
• PubChem CID: 24186928

CALCULATED PROPERTIES

• Acid pKa: 2.3043284
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3070948
• LogD (pH = 7.4): -2.3071408
• Log P: -2.3069453
• Molar Refractivity: 30.0506 cm^3
• Polarizability: 12.004493 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): -2.066

Product Information

• Purity: 95%