2-({2,2-dimethyl-1H,2H-benzo[f]isoquinolin-4-yl}amino)acetic acid

• ChemBase ID: 180844
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: C1(=NC(Cc2c1ccc1c2cccc1)(C)C)NCC(=O)O
• Canonical SMILES: OC(=O)CNC1=NC(C)(C)Cc2c1ccc1c2cccc1
• InChI: InChI=1S/C17H18N2O2/c1-17(2)9-14-12-6-4-3-5-11(12)7-8-13(14)16(19-17)18-10-15(20)21/h3-8H,9-10H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: SUIMXQVEINNKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2,2-dimethyl-1H,2H-benzo[f]isoquinolin-4-yl}amino)acetic acid
• IUPAC Traditional name: ({2,2-dimethyl-1H-benzo[f]isoquinolin-4-yl}amino)acetic acid
• Synonyms: N-(2,2-dimethyl-1,2-dihydrobenzo[f]isoquinolin-4-yl)glycine

Database IDs

• CAS Number: 307924-32-9
• MDL Number: MFCD00608504
• PubChem SID: 164236754
• PubChem CID: 867867

CALCULATED PROPERTIES

• Acid pKa: 3.0811083
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9537223
• LogD (pH = 7.4): 0.937162
• Log P: 0.95415556
• Molar Refractivity: 81.8883 cm^3
• Polarizability: 32.282368 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds