(1S,3R)-3-[(formyloxy)methyl]cyclopentane-1-carboxylic acid

• ChemBase ID: 298237
• Molecular Formular: C8H12O4
• Molecular Mass: 172.17848
• Monoisotopic Mass: 172.07355886
• SMILES: C1C[C@@H](C[C@@H]1COC=O)C(=O)O
• Canonical SMILES: O=COC[C@@H]1CC[C@@H](C1)C(=O)O
• InChI: InChI=1S/C8H12O4/c9-5-12-4-6-1-2-7(3-6)8(10)11/h5-7H,1-4H2,(H,10,11)/t6-,7+/m1/s1
• InChIKey: ZYZZWEKAGAZCAC-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-[(formyloxy)methyl]cyclopentane-1-carboxylic acid
• IUPAC Traditional name: (1S,3R)-3-[(formyloxy)methyl]cyclopentane-1-carboxylic acid
• Synonyms: (1S,3R)-cis-3-Carbomethoxycyclopentane-1-carboxylic acid; (1S,3R)-cis-3-(Methoxycarbonyl)cyclopentane-1-carboxylic acid; (1S,3R)-顺式-3-(甲氧基羰基)环戊基-1-羧酸

Database IDs

• CAS Number: 96443-42-4
• MDL Number: MFCD04972280
• PubChem SID: 180683768
• PubChem CID: 73995420

CALCULATED PROPERTIES

• Acid pKa: 4.204454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.54816234
• LogD (pH = 7.4): -2.2641122
• Log P: 0.7663087
• Molar Refractivity: 40.3062 cm^3
• Polarizability: 16.128157 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%