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

• ChemBase ID: 239087
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: c12c(n(nc1)C)CCOC2CN
• Canonical SMILES: Cn1ncc2c1CCOC2CN
• InChI: InChI=1S/C8H13N3O/c1-11-7-2-3-12-8(4-9)6(7)5-10-11/h5,8H,2-4,9H2,1H3
• InChIKey: ZCRSANYSPATQQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22392051
• PubChem SID: 164294997
• PubChem CID: 71756329

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.6077564
• LogD (pH = 7.4): -2.231579
• Log P: -0.72914594
• Molar Refractivity: 57.446 cm^3
• Polarizability: 17.676563 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.111

Product Information

• Purity: 95%