1,8-dimethyl-1H,2H,3H-pyrrolo[2,3-b]quinolin-4-amine; oxalic acid

• ChemBase ID: 182024
• Molecular Formular: C15H17N3O4
• Molecular Mass: 303.31318
• Monoisotopic Mass: 303.12190604
• SMILES: c12c(c(c3c(n1)c(ccc3)C)N)CCN2C.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.CN1CCc2c1nc1c(C)cccc1c2N
• InChI: InChI=1S/C13H15N3.C2H2O4/c1-8-4-3-5-9-11(14)10-6-7-16(2)13(10)15-12(8)9;3-1(4)2(5)6/h3-5H,6-7H2,1-2H3,(H2,14,15);(H,3,4)(H,5,6)
• InChIKey: GUBUEZWQYDLIHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,8-dimethyl-1H,2H,3H-pyrrolo[2,3-b]quinolin-4-amine; oxalic acid
• IUPAC Traditional name: 1,8-dimethyl-2H,3H-pyrrolo[2,3-b]quinolin-4-amine; oxalic acid

Database IDs

• PubChem SID: 164237934
• PubChem CID: 24761126

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71345913
• LogD (pH = 7.4): 0.8789373
• Log P: 2.5577857
• Molar Refractivity: 67.7726 cm^3
• Polarizability: 25.733364 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: (COOH)2
• Classification: Derivatives & analogs of Natural Compounds