3-(cyclopropylformamido)propanoic acid

• ChemBase ID: 45832
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C1(C(=O)NCCC(=O)O)CC1
• Canonical SMILES: O=C(C1CC1)NCCC(=O)O
• InChI: InChI=1S/C7H11NO3/c9-6(10)3-4-8-7(11)5-1-2-5/h5H,1-4H2,(H,8,11)(H,9,10)
• InChIKey: LHBLPGFRQKEIIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopropylformamido)propanoic acid
• IUPAC Traditional name: 3-(cyclopropylformamido)propanoic acid
• Synonyms: 3-[(cyclopropylcarbonyl)amino]propanoic acid; N-(Cyclopropylcarbonyl)-beta-alanine

Database IDs

• MDL Number: MFCD07428852
• PubChem SID: 162050595
• PubChem CID: 16448048

CALCULATED PROPERTIES

• Acid pKa: 4.353912
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4860836
• LogD (pH = 7.4): -3.2349176
• Log P: -0.31182
• Molar Refractivity: 37.5458 cm^3
• Polarizability: 14.72032 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): -0.629

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%