(1S,2S)-2-(ethoxycarbonyl)cyclopropane-1-carboxylic acid

• ChemBase ID: 90613
• Molecular Formular: C7H10O4
• Molecular Mass: 158.1519
• Monoisotopic Mass: 158.0579088
• SMILES: OC(=O)[C@@H]1[C@H](C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@H]1C[C@@H]1C(=O)O
• InChI: InChI=1S/C7H10O4/c1-2-11-7(10)5-3-4(5)6(8)9/h4-5H,2-3H2,1H3,(H,8,9)/t4-,5-/m0/s1
• InChIKey: BRVQFDJETHFEQY-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-2-(ethoxycarbonyl)cyclopropane-1-carboxylic acid
• IUPAC Traditional name: (1S,2S)-2-(ethoxycarbonyl)cyclopropane-1-carboxylic acid
• Synonyms: Ethyl (1S,2S)-2-carboxycyclopropane-1-carboxylate; (1S,2S)-1-Carboxy-2-(ethoxycarbonyl)cyclopropane; (1S,2S)-2-(Ethoxycarbonyl)cyclopropane-1-carboxylic acid 95%

Database IDs

• CAS Number: 175415-95-9
• MDL Number: MFCD18089853
• PubChem SID: 162077403
• PubChem CID: 21729434

CALCULATED PROPERTIES

• Acid pKa: 4.068929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1615295
• LogD (pH = 7.4): -2.8363128
• Log P: 0.28189704
• Molar Refractivity: 35.8005 cm^3
• Polarizability: 14.314583 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant