2-cyano-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

• ChemBase ID: 246806
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: C1(C(=O)O)(C#N)Cc2c(CC1)cccc2
• Canonical SMILES: N#CC1(CCc2c(C1)cccc2)C(=O)O
• InChI: InChI=1S/C12H11NO2/c13-8-12(11(14)15)6-5-9-3-1-2-4-10(9)7-12/h1-4H,5-7H2,(H,14,15)
• InChIKey: RQOKINGODIOQSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 2-cyano-3,4-dihydro-1H-naphthalene-2-carboxylic acid
• Synonyms: 2-cyano-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

Database IDs

• MDL Number: MFCD21802894
• PubChem SID: 164302716
• PubChem CID: 71683231

CALCULATED PROPERTIES

• Acid pKa: 2.968909
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.03692685
• LogD (pH = 7.4): -1.0242677
• Log P: 2.4539003
• Molar Refractivity: 54.9776 cm^3
• Polarizability: 21.004541 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.463

Product Information

• Purity: 95%