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

• ChemBase ID: 804658
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c1cc2c(cc1)CC[C@H]([C@H]2N)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CCc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C11H13NO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-4,9-10H,5-6,12H2,(H,13,14)/t9-,10+/m1/s1
• InChIKey: MHCKTCPQIUFRLF-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2R)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• IUPAC Traditional name: rel-(1R,2R)-1-amino-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
• Synonyms: CIS-1-AMINO-1,2,3,4-TETRAHYDRO-2-NAPHTHALENECARBOXYLIC ACID

Database IDs

• CAS Number: 888407-44-1

CALCULATED PROPERTIES

• Acid pKa: 3.904238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.80497414
• LogD (pH = 7.4): -0.79749715
• Log P: -0.79680455
• Molar Refractivity: 52.7991 cm^3
• Polarizability: 20.836256 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%