(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

• ChemBase ID: 31576
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: [C@H]1([C@@H]2C=C[C@@H](C1)C2)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1C[C@H]2C[C@H]1C=C2
• InChI: InChI=1S/C8H10O2/c9-8(10)7-4-5-1-2-6(7)3-5/h1-2,5-7H,3-4H2,(H,9,10)/t5-,6+,7+/m1/s1
• InChIKey: FYGUSUBEMUKACF-VQVTYTSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• IUPAC Traditional name: (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
• Synonyms: (1R,2S,4R)-Bicyclo[2.2.1]hept-5-ene-67999-53-5; rac-(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

Database IDs

• CAS Number: 67999-53-5
• MDL Number: MFCD00213362; MFCD09802331
• PubChem SID: 160994883
• PubChem CID: 12268635

CALCULATED PROPERTIES

• Acid pKa: 4.5561824
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2044758
• LogD (pH = 7.4): -1.569031
• Log P: 1.1939784
• Molar Refractivity: 37.6565 cm^3
• Polarizability: 14.291222 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false