2-{1-methyl-1H,4H,6H,7H-pyrano[4,3-c]pyrazol-4-yl}acetic acid

• ChemBase ID: 239082
• Molecular Formular: C9H12N2O3
• Molecular Mass: 196.20318
• Monoisotopic Mass: 196.08479225
• SMILES: c12c(n(nc1)C)CCOC2CC(=O)O
• Canonical SMILES: Cn1ncc2c1CCOC2CC(=O)O
• InChI: InChI=1S/C9H12N2O3/c1-11-7-2-3-14-8(4-9(12)13)6(7)5-10-11/h5,8H,2-4H2,1H3,(H,12,13)
• InChIKey: RGRSWOSVWVUBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-methyl-1H,4H,6H,7H-pyrano[4,3-c]pyrazol-4-yl}acetic acid
• IUPAC Traditional name: {1-methyl-4H,6H,7H-pyrano[4,3-c]pyrazol-4-yl}acetic acid
• Synonyms: 2-{1-methyl-1H,4H,6H,7H-pyrano[4,3-c]pyrazol-4-yl}acetic acid

Database IDs

• MDL Number: MFCD22392048
• PubChem SID: 164294992
• PubChem CID: 71756326

CALCULATED PROPERTIES

• Acid pKa: 3.8891873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8447039
• LogD (pH = 7.4): -3.4421735
• Log P: -0.31323743
• Molar Refractivity: 60.2802 cm^3
• Polarizability: 18.595142 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.749

Product Information

• Purity: 95%