2-[(3,4-dihydroquinolin-2-yl)amino]acetic acid

• ChemBase ID: 253935
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: N1=C(NCC(=O)O)CCc2c1cccc2
• Canonical SMILES: OC(=O)CNC1=Nc2c(CC1)cccc2
• InChI: InChI=1S/C11H12N2O2/c14-11(15)7-12-10-6-5-8-3-1-2-4-9(8)13-10/h1-4H,5-7H2,(H,12,13)(H,14,15)
• InChIKey: WIMRYHOZLBQVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4-dihydroquinolin-2-yl)amino]acetic acid
• IUPAC Traditional name: (3,4-dihydroquinolin-2-ylamino)acetic acid
• Synonyms: (3,4-dihydroquinolin-2-ylamino)acetic acid

Database IDs

• MDL Number: MFCD00790660
• PubChem SID: 164309845
• PubChem CID: 878720

CALCULATED PROPERTIES

• Acid pKa: 3.9025903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12846766
• LogD (pH = 7.4): 0.13081832
• Log P: 0.13460475
• Molar Refractivity: 57.4577 cm^3
• Polarizability: 21.09672 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.67

Product Information

• Purity: 95%