6-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]hexanoic acid; oxalic acid

• ChemBase ID: 10823
• Molecular Formular: C19H26N2O6
• Molecular Mass: 378.41954
• Monoisotopic Mass: 378.17908656
• SMILES: N1=C(c2c(CC1(C)C)cccc2)NCCCCCC(=O)O.C(=O)(O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)O.OC(=O)CCCCCNC1=NC(C)(C)Cc2c1cccc2
• InChI: InChI=1S/C17H24N2O2.C2H2O4/c1-17(2)12-13-8-5-6-9-14(13)16(19-17)18-11-7-3-4-10-15(20)21;3-1(4)2(5)6/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,18,19)(H,20,21);(H,3,4)(H,5,6)
• InChIKey: FWOIFGUMISJPDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)amino]hexanoic acid; oxalic acid
• IUPAC Traditional name: 6-[(3,3-dimethyl-4H-isoquinolin-1-yl)amino]hexanoic acid; oxalic acid
• Synonyms: 6-(3,3-Dimethyl-3,4-dihydro-isoquinolin-1-ylamino) -hexanoic acid oxalate

Database IDs

• MDL Number: MFCD06800610
• PubChem SID: 160974130
• PubChem CID: 9549345

CALCULATED PROPERTIES

• Acid pKa: 3.9147935
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.370679
• LogD (pH = 7.4): 1.378069
• Log P: 1.3789413
• Molar Refractivity: 84.0945 cm^3
• Polarizability: 32.13652 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false