3-hydroxybicyclo[1.1.1]pentane-1-carboxylic acid

• ChemBase ID: 241419
• Molecular Formular: C6H8O3
• Molecular Mass: 128.12592
• Monoisotopic Mass: 128.04734412
• SMILES: C12(C(=O)O)CC(C1)(C2)O
• Canonical SMILES: OC(=O)C12CC(C1)(C2)O
• InChI: InChI=1S/C6H8O3/c7-4(8)5-1-6(9,2-5)3-5/h9H,1-3H2,(H,7,8)
• InChIKey: ZKOGUEYDDZLAJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxybicyclo[1.1.1]pentane-1-carboxylic acid
• IUPAC Traditional name: 3-hydroxybicyclo[1.1.1]pentane-1-carboxylic acid
• Synonyms: 3-hydroxybicyclo[1.1.1]pentane-1-carboxylic acid

Database IDs

• MDL Number: MFCD19230741
• PubChem SID: 164297329
• PubChem CID: 15579848

CALCULATED PROPERTIES

• Acid pKa: 4.061131
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8303359
• LogD (pH = 7.4): -3.5024135
• Log P: -0.37944922
• Molar Refractivity: 28.9724 cm^3
• Polarizability: 11.572275 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.013

Product Information

• Purity: 95%