2-amino-6,6-dimethyl-5H,6H,8H-pyrano[3,4-b]pyridine-3-carboxylic acid

• ChemBase ID: 308736
• Molecular Formular: C11H14N2O3
• Molecular Mass: 222.24046
• Monoisotopic Mass: 222.10044232
• SMILES: c1(c(nc2c(c1)CC(OC2)(C)C)N)C(=O)O
• Canonical SMILES: OC(=O)c1cc2CC(C)(C)OCc2nc1N
• InChI: InChI=1S/C11H14N2O3/c1-11(2)4-6-3-7(10(14)15)9(12)13-8(6)5-16-11/h3H,4-5H2,1-2H3,(H2,12,13)(H,14,15)
• InChIKey: SEIKPDUGMRERNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-6,6-dimethyl-5H,6H,8H-pyrano[3,4-b]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-amino-6,6-dimethyl-5H,8H-pyrano[3,4-b]pyridine-3-carboxylic acid
• Synonyms: 2-amino-6,6-dimethyl-5,8-dihydro-6H-pyrano[3,4-b]pyridine-3-carboxylic acid

Database IDs

• CAS Number: 494776-07-7
• MDL Number: MFCD01242514

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.08023391
• LogD (pH = 7.4): -1.3760581
• Log P: 0.06372265
• Molar Refractivity: 59.5827 cm^3
• Polarizability: 22.04057 Å^3
• Polar Surface Area: 85.44 Å^2