1-(cyclopropylcarbamoyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 266794
• Molecular Formular: C8H11NO3
• Molecular Mass: 169.17784
• Monoisotopic Mass: 169.07389322
• SMILES: C1(C(=O)NC2CC2)(CC1)C(=O)O
• Canonical SMILES: O=C(C1(CC1)C(=O)O)NC1CC1
• InChI: InChI=1S/C8H11NO3/c10-6(9-5-1-2-5)8(3-4-8)7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)
• InChIKey: YHWXSEYUKVMGHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylcarbamoyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: 1-(cyclopropylcarbamoyl)cyclopropane-1-carboxylic acid
• Synonyms: 1-(cyclopropylcarbamoyl)cyclopropane-1-carboxylic acid

Database IDs

• MDL Number: MFCD16040062
• PubChem SID: 164322704
• PubChem CID: 47002830

CALCULATED PROPERTIES

• Acid pKa: 3.8500679
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4673998
• LogD (pH = 7.4): -3.0522163
• Log P: 0.1864554
• Molar Refractivity: 40.1912 cm^3
• Polarizability: 15.835706 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): -0.069

Product Information

• Purity: 95%