2-(cyclopropylformamido)propanoic acid

• ChemBase ID: 45826
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: C(=O)(C1CC1)NC(C(=O)O)C
• Canonical SMILES: CC(C(=O)O)NC(=O)C1CC1
• InChI: InChI=1S/C7H11NO3/c1-4(7(10)11)8-6(9)5-2-3-5/h4-5H,2-3H2,1H3,(H,8,9)(H,10,11)
• InChIKey: UGLFYEZZYIHEJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyclopropylformamido)propanoic acid
• IUPAC Traditional name: 2-(cyclopropylformamido)propanoic acid
• Synonyms: N-(Cyclopropylcarbonyl)alanine; 2-[(cyclopropylcarbonyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD09049279
• PubChem SID: 162050589
• PubChem CID: 10307881

CALCULATED PROPERTIES

• Acid pKa: 3.9007552
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5850391
• LogD (pH = 7.4): -3.193271
• Log P: 0.01993151
• Molar Refractivity: 37.3403 cm^3
• Polarizability: 14.72032 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): -0.024

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%