2-amino-7,7-dimethyl-5H,7H,8H-pyrano[4,3-b]pyridine-3-carboxylic acid

• ChemBase ID: 183555
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1(c(nc2c(c1)COC(C2)(C)C)N)C(=O)O
• Canonical SMILES: OC(=O)c1cc2COC(Cc2nc1N)(C)C
• InChI: InChI=1S/C11H14N2O3/c1-11(2)4-8-6(5-16-11)3-7(10(14)15)9(12)13-8/h3H,4-5H2,1-2H3,(H2,12,13)(H,14,15)
• InChIKey: DNIMSDHVMRWPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-7,7-dimethyl-5H,7H,8H-pyrano[4,3-b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-amino-7,7-dimethyl-5H,8H-pyrano[4,3-b]pyridine-3-carboxylic acid

Database IDs

• PubChem SID: 164239465
• PubChem CID: 753726

CALCULATED PROPERTIES

• Acid pKa: 2.7585013
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.48038596
• LogD (pH = 7.4): -1.2580028
• Log P: -0.4580542
• Molar Refractivity: 59.5271 cm^3
• Polarizability: 22.040827 Å^3
• Polar Surface Area: 85.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds