4-(cyclopropylformamido)butanoic acid

• ChemBase ID: 256693
• Molecular Formular: C8H13NO3
• Molecular Mass: 171.19372
• Monoisotopic Mass: 171.08954328
• SMILES: C1(C(=O)NCCCC(=O)O)CC1
• Canonical SMILES: O=C(C1CC1)NCCCC(=O)O
• InChI: InChI=1S/C8H13NO3/c10-7(11)2-1-5-9-8(12)6-3-4-6/h6H,1-5H2,(H,9,12)(H,10,11)
• InChIKey: FBQKZCUKSMUAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(cyclopropylformamido)butanoic acid
• IUPAC Traditional name: 4-(cyclopropylformamido)butanoic acid
• Synonyms: 4-[(cyclopropylcarbonyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD09049702
• PubChem SID: 164312603
• PubChem CID: 16777251

CALCULATED PROPERTIES

• Acid pKa: 4.475585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0854512
• LogD (pH = 7.4): -2.8517802
• Log P: -0.02315879
• Molar Refractivity: 42.3008 cm^3
• Polarizability: 16.539392 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.327

Product Information

• Purity: 95%