4-[2-(methoxycarbonyl)cyclopropyl]benzoic acid

• ChemBase ID: 294534
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: O=C(O)c1ccc(C2C(C(=O)OC)C2)cc1
• Canonical SMILES: COC(=O)C1CC1c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H12O4/c1-16-12(15)10-6-9(10)7-2-4-8(5-3-7)11(13)14/h2-5,9-10H,6H2,1H3,(H,13,14)
• InChIKey: CNRLZWCRQCKPSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(methoxycarbonyl)cyclopropyl]benzoic acid
• IUPAC Traditional name: 4-[2-(methoxycarbonyl)cyclopropyl]benzoic acid
• Synonyms: 4-(2-(Methoxycarbonyl)cyclopropyl)benzoic acid

Database IDs

• CAS Number: 1057107-39-7
• MDL Number: MFCD22393665
• PubChem SID: 180680065
• PubChem CID: 59205706

CALCULATED PROPERTIES

• Acid pKa: 4.067317
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33578202
• LogD (pH = 7.4): -1.3384448
• Log P: 1.7807505
• Molar Refractivity: 56.7118 cm^3
• Polarizability: 21.935158 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%