(1S,2R,4R)-2-chlorobicyclo[2.2.1]heptane-2-carboxylic acid

• ChemBase ID: 85114
• Molecular Formular: C8H11ClO2
• Molecular Mass: 174.62474
• Monoisotopic Mass: 174.04475727
• SMILES: [C@@H]12C[C@@H]([C@](C1)(C(=O)O)Cl)CC2
• Canonical SMILES: OC(=O)[C@@]1(Cl)C[C@H]2C[C@@H]1CC2
• InChI: InChI=1S/C8H11ClO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4H2,(H,10,11)/t5?,6?,8-/m1/s1
• InChIKey: JUHQQBWZIAUSDN-NPWHJSNTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,4R)-2-chlorobicyclo[2.2.1]heptane-2-carboxylic acid
• IUPAC Traditional name: (1S,2R,4R)-2-chlorobicyclo[2.2.1]heptane-2-carboxylic acid
• Synonyms: 2-Chlorobicyclo[2.2.1]heptane-2-carboxylic acid

Database IDs

• MDL Number: MFCD00276795
• PubChem SID: 162072230
• PubChem CID: 71299504

CALCULATED PROPERTIES

• Acid pKa: 3.934975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5131103
• LogD (pH = 7.4): -1.110058
• Log P: 2.085113
• Molar Refractivity: 41.0679 cm^3
• Polarizability: 16.430258 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant