3-(1H-imidazol-1-yl)propanoic acid

• ChemBase ID: 15177
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: n1(CCC(=O)O)ccnc1
• Canonical SMILES: OC(=O)CCn1cncc1
• InChI: InChI=1S/C6H8N2O2/c9-6(10)1-3-8-4-2-7-5-8/h2,4-5H,1,3H2,(H,9,10)
• InChIKey: VSFNAZLYGOOSEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(imidazol-1-yl)propanoic acid; imidazolepropionic acid
• Synonyms: 3-Imidazol-1-yl-propionic acid; 3-(1H-Imidazol-1-yl)propanoic acid; 3-(1H-Imidazol-1-yl)propanoic acid hydrochloride

Database IDs

• CAS Number: 18999-45-6
• MDL Number: MFCD02731119; MFCD05884968
• PubChem SID: 160978484
• PubChem CID: 2794718

CALCULATED PROPERTIES

• Acid pKa: 4.0298676
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0333209
• LogD (pH = 7.4): -1.7214139
• Log P: -1.0006388
• Molar Refractivity: 34.6935 cm^3
• Polarizability: 13.247014 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C; 147-149°C
• Partition Coefficient: 0.719
• Hydrophobicity(logP): -0.404

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 96%; 97%; 98%
• Salt Data: HCl