(1S)-1-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid

• ChemBase ID: 809273
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1cc2c(cc1)CCC[C@]2(C(=O)O)N
• Canonical SMILES: OC(=O)[C@]1(N)CCCc2c1cccc2
• InChI: InChI=1S/C11H13NO2/c12-11(10(13)14)7-3-5-8-4-1-2-6-9(8)11/h1-2,4,6H,3,5,7,12H2,(H,13,14)/t11-/m0/s1
• InChIKey: WIYFEDPFIIDANF-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-amino-1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
• IUPAC Traditional name: (1S)-1-amino-3,4-dihydro-2H-naphthalene-1-carboxylic acid
• Synonyms: (S)-1-AMINO-1,2,3,4-TETRAHYDRO-NAPHTHALENE-1-CARBOXYLIC ACID

CALCULATED PROPERTIES

• Acid pKa: 2.272475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.46794048
• LogD (pH = 7.4): -0.47499353
• Log P: -0.46799654
• Molar Refractivity: 52.8376 cm^3
• Polarizability: 20.759642 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%