2-amino-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid

• ChemBase ID: 289098
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: O=C(O)C(N)C1CCCc2c1cccc2
• Canonical SMILES: OC(=O)C(C1CCCc2c1cccc2)N
• InChI: InChI=1S/C12H15NO2/c13-11(12(14)15)10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10-11H,3,5,7,13H2,(H,14,15)
• InChIKey: QRDRVXBAMXIQMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
• IUPAC Traditional name: amino(1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
• Synonyms: 2-Amino-2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid

Database IDs

• CAS Number: 26368-32-1
• MDL Number: MFCD21603638
• PubChem SID: 180674629
• PubChem CID: 22326320

CALCULATED PROPERTIES

• Acid pKa: 2.5087388
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.32540372
• LogD (pH = 7.4): -0.3282065
• Log P: -0.32523984
• Molar Refractivity: 57.4279 cm^3
• Polarizability: 22.603842 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%