(1s,4s)-4-hydroxycyclohexane-1-carboxylic acid

• ChemBase ID: 88496
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: OC(=O)[C@@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@@H](CC1)C(=O)O
• InChI: InChI=1S/C7H12O3/c8-6-3-1-5(2-4-6)7(9)10/h5-6,8H,1-4H2,(H,9,10)/t5-,6+
• InChIKey: HCFRWBBJISAZNK-OLQVQODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-hydroxycyclohexane-1-carboxylic acid
• IUPAC Traditional name: (1s,4s)-4-hydroxycyclohexane-1-carboxylic acid
• Synonyms: trans-1-Carboxy-4-hydroxycyclohexane; trans-4-Hydroxycyclohexane-1-carboxylic acid

Database IDs

• CAS Number: 3685-26-5
• PubChem SID: 162075442
• PubChem CID: 151138

CALCULATED PROPERTIES

• Acid pKa: 4.507265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5300957
• LogD (pH = 7.4): -2.2996597
• Log P: 0.503438
• Molar Refractivity: 35.5154 cm^3
• Polarizability: 14.09045 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145°C

Safety Information

• Storage Warning: Irritant