2-[(dimethyl-1H-1,2,4-triazol-1-yl)methyl]morpholine hydrochloride

• ChemBase ID: 284038
• Molecular Formular: C9H17ClN4O
• Molecular Mass: 232.71048
• Monoisotopic Mass: 232.10908886
• SMILES: n1(nc(nc1C)C)CC1OCCNC1.Cl
• Canonical SMILES: Cc1nc(nn1CC1CNCCO1)C.Cl
• InChI: InChI=1S/C9H16N4O.ClH/c1-7-11-8(2)13(12-7)6-9-5-10-3-4-14-9;/h9-10H,3-6H2,1-2H3;1H
• InChIKey: KCOCXYILENNONU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethyl-1H-1,2,4-triazol-1-yl)methyl]morpholine hydrochloride
• IUPAC Traditional name: 2-[(dimethyl-1,2,4-triazol-1-yl)methyl]morpholine hydrochloride
• Synonyms: 2-[(dimethyl-1H-1,2,4-triazol-1-yl)methyl]morpholine hydrochloride

Database IDs

• MDL Number: MFCD20731106
• PubChem SID: 180669569
• PubChem CID: 56828025

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.0643659
• LogD (pH = 7.4): -1.3401476
• Log P: -0.24581005
• Molar Refractivity: 64.6697 cm^3
• Polarizability: 20.41939 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.801

Product Information

• Purity: 95%