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

• ChemBase ID: 75034
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: NC1(Cc2ccccc2CC1)C(=O)O
• Canonical SMILES: OC(=O)C1(N)CCc2c(C1)cccc2
• InChI: InChI=1S/C11H13NO2/c12-11(10(13)14)6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-7,12H2,(H,13,14)
• InChIKey: CDULPPOISZOUTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: 2-amino-3,4-dihydro-1H-naphthalene-2-carboxylic acid
• Synonyms: D,L-2-Aminotetralin-2-carboxylic acid

Database IDs

• CAS Number: 6331-63-1
• MDL Number: MFCD00800504
• PubChem SID: 162039952
• PubChem CID: 235533

CALCULATED PROPERTIES

• Acid pKa: 2.3531716
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.62453204
• LogD (pH = 7.4): -0.6261965
• Log P: -0.62440926
• Molar Refractivity: 52.9916 cm^3
• Polarizability: 20.838615 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true