2-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]propanoic acid

• ChemBase ID: 10825
• Molecular Formular: C14H18N2O2
• Molecular Mass: 246.30492
• Monoisotopic Mass: 246.13682783
• SMILES: C1(=NC(Cc2c1cccc2)(C)C)NC(C(=O)O)C
• Canonical SMILES: OC(=O)C(NC1=NC(C)(C)Cc2c1cccc2)C
• InChI: InChI=1S/C14H18N2O2/c1-9(13(17)18)15-12-11-7-5-4-6-10(11)8-14(2,3)16-12/h4-7,9H,8H2,1-3H3,(H,15,16)(H,17,18)
• InChIKey: ZVYICXMIPNSFIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]propanoic acid
• IUPAC Traditional name: 2-[(3,3-dimethyl-4H-isoquinolin-1-yl)amino]propanoic acid
• Synonyms: 2-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-yl-amino)-propionic acid; N-(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)alanine

Database IDs

• CAS Number: 537049-19-7
• MDL Number: MFCD00608486
• PubChem SID: 160974132
• PubChem CID: 2861302

CALCULATED PROPERTIES

• Acid pKa: 3.008125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.53314763
• LogD (pH = 7.4): 0.5137718
• Log P: 0.53336114
• Molar Refractivity: 69.932 cm^3
• Polarizability: 26.6154 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds