1H,1aH,6H,6aH-cyclopropa[a]indene-1-carboxylic acid

• ChemBase ID: 282088
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: C12C(C1C(=O)O)Cc1c2cccc1
• Canonical SMILES: OC(=O)C1C2C1c1c(C2)cccc1
• InChI: InChI=1S/C11H10O2/c12-11(13)10-8-5-6-3-1-2-4-7(6)9(8)10/h1-4,8-10H,5H2,(H,12,13)
• InChIKey: PPNDVQGPAPLJNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,1aH,6H,6aH-cyclopropa[a]indene-1-carboxylic acid
• IUPAC Traditional name: 1H,1aH,6H,6aH-cyclopropa[a]indene-1-carboxylic acid
• Synonyms: 1H,1aH,2H,6bH-cyclopropa[a]indene-1-carboxylic acid

Database IDs

• MDL Number: MFCD05863464
• PubChem SID: 180667619
• PubChem CID: 249470

CALCULATED PROPERTIES

• Acid pKa: 4.3813353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7205886
• LogD (pH = 7.4): -1.0329012
• Log P: 1.8694195
• Molar Refractivity: 47.8731 cm^3
• Polarizability: 18.584301 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.773

Product Information

• Purity: 95%