1-[(5-methylfuran-2-yl)methyl]-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 268796
• Molecular Formular: C9H12ClN3O
• Molecular Mass: 213.66408
• Monoisotopic Mass: 213.0668897
• SMILES: n1(c(ccn1)N)Cc1oc(cc1)C.Cl
• Canonical SMILES: Cc1ccc(o1)Cn1nccc1N.Cl
• InChI: InChI=1S/C9H11N3O.ClH/c1-7-2-3-8(13-7)6-12-9(10)4-5-11-12;/h2-5H,6,10H2,1H3;1H
• InChIKey: SRHJJPHZZXKIMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-methylfuran-2-yl)methyl]-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 2-[(5-methylfuran-2-yl)methyl]pyrazol-3-amine hydrochloride
• Synonyms: 1-[(5-methyl-2-furyl)methyl]-1H-pyrazol-5-amine hydrochloride

Database IDs

• MDL Number: MFCD16817432
• PubChem SID: 164324706
• PubChem CID: 50988163

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6425003
• LogD (pH = 7.4): 0.64571095
• Log P: 0.645752
• Molar Refractivity: 61.0683 cm^3
• Polarizability: 18.27037 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.254

Product Information

• Purity: 95%