[5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine hydrochloride

• ChemBase ID: 144308
• Molecular Formular: C6H12ClN3O
• Molecular Mass: 177.63198
• Monoisotopic Mass: 177.0668897
• SMILES: COCc1cc(n[nH]1)CN.Cl
• Canonical SMILES: COCc1cc(n[nH]1)CN.Cl
• InChI: InChI=1S/C6H11N3O.ClH/c1-10-4-6-2-5(3-7)8-9-6;/h2H,3-4,7H2,1H3,(H,8,9);1H
• InChIKey: GDUGLELSWLIHFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine hydrochloride
• IUPAC Traditional name: [5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine hydrochloride
• Synonyms: 1-[5-(Methoxymethyl)-1H-pyrazol-3-yl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD13186338
• PubChem SID: 162238523
• PubChem CID: 53398964

CALCULATED PROPERTIES

• Acid pKa: 13.415347
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3492293
• LogD (pH = 7.4): -1.7093819
• Log P: -0.719552
• Molar Refractivity: 39.1412 cm^3
• Polarizability: 14.880577 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H12ClN3O

DETAILS

Sigma Aldrich - CBR01042

Analysis Note
may contain up to 0.5 eq water
Other Notes
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Legal Information
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