2-(1-methylpiperidin-4-yl)ethanimidamide hydrochloride

• ChemBase ID: 55441
• Molecular Formular: C8H18ClN3
• Molecular Mass: 191.70162
• Monoisotopic Mass: 191.11892527
• SMILES: N1(CCC(CC1)CC(=N)N)C.Cl
• Canonical SMILES: CN1CCC(CC1)CC(=N)N.Cl
• InChI: InChI=1S/C8H17N3.ClH/c1-11-4-2-7(3-5-11)6-8(9)10;/h7H,2-6H2,1H3,(H3,9,10);1H
• InChIKey: TXZIIAMCUHSVRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methylpiperidin-4-yl)ethanimidamide hydrochloride
• IUPAC Traditional name: 2-(1-methylpiperidin-4-yl)ethanimidamide hydrochloride
• Synonyms: 2-(1-Methylpiperidin-4-yl)ethanimidamide hydrochloride; 2-(1-Methylpiperidin-4-yl)ethanimidamide hydrochloride

Database IDs

• CAS Number: 915924-71-9
• MDL Number: MFCD16620374
• PubChem SID: 162060204
• PubChem CID: 50999457

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.973191
• LogD (pH = 7.4): -4.459796
• Log P: -0.28523284
• Molar Refractivity: 57.3614 cm^3
• Polarizability: 18.12591 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C8H18ClN3

DETAILS

Sigma Aldrich - CBR01026

Analysis Note
may contain up to 1.5 eq HCl, 0.5 eq water and/or trace amounts of ethanol
Other Notes
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Legal Information
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