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

• ChemBase ID: 804659
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: Cl.c1cc2c(cc1)CC[C@H]([C@H]2N)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CCc2c([C@@H]1N)cccc2.Cl
• InChI: InChI=1S/C11H13NO2.ClH/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);1H/t9-,10+;/m1./s1
• InChIKey: LFTPHDSELSULAP-UXQCFNEQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 888323-69-1

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%