3-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]propanoic acid

• ChemBase ID: 10822
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: N1=C(c2c(CC1(C)C)cccc2)NCCC(=O)O
• Canonical SMILES: OC(=O)CCNC1=NC(C)(C)Cc2c1cccc2
• InChI: InChI=1S/C14H18N2O2/c1-14(2)9-10-5-3-4-6-11(10)13(16-14)15-8-7-12(17)18/h3-6H,7-9H2,1-2H3,(H,15,16)(H,17,18)
• InChIKey: KHJUAUGETKHIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]propanoic acid
• IUPAC Traditional name: 3-[(3,3-dimethyl-4H-isoquinolin-1-yl)amino]propanoic acid
• Synonyms: 3-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-ylamino) -propionic acid

Database IDs

• CAS Number: 187884-87-3
• MDL Number: MFCD00608482
• PubChem SID: 160974129
• PubChem CID: 2861215

CALCULATED PROPERTIES

• Acid pKa: 4.0058937
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19079176
• LogD (pH = 7.4): 0.20032874
• Log P: 0.20112348
• Molar Refractivity: 70.1375 cm^3
• Polarizability: 26.615498 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Rare Derivatives of Natural Compounds