1-(furan-2-ylmethyl)-1H-pyrazol-5-amine

• ChemBase ID: 15234
• Molecular Formular: C8H9N3O
• Molecular Mass: 163.17656
• Monoisotopic Mass: 163.07456192
• SMILES: n1(Cc2ccco2)c(ccn1)N
• Canonical SMILES: Nc1ccnn1Cc1ccco1
• InChI: InChI=1S/C8H9N3O/c9-8-3-4-10-11(8)6-7-2-1-5-12-7/h1-5H,6,9H2
• InChIKey: CZTODPMGIIIPHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(furan-2-ylmethyl)pyrazol-3-amine
• Synonyms: 2-Furan-2-ylmethyl-2H-pyrazol-3-ylamine; 1-(2-furylmethyl)-1H-pyrazol-5-amine

Database IDs

• CAS Number: 3528-56-1
• MDL Number: MFCD06011747
• PubChem SID: 160978541
• PubChem CID: 2546182

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.44293934
• LogD (pH = 7.4): 0.44614962
• Log P: 0.44619069
• Molar Refractivity: 55.9186 cm^3
• Polarizability: 16.510649 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.416

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%