[2-(4-iodo-1H-pyrazol-1-yl)ethyl]dimethylamine

• ChemBase ID: 247116
• Molecular Formular: C7H12IN3
• Molecular Mass: 265.09475
• Monoisotopic Mass: 265.0075954
• SMILES: n1n(cc(c1)I)CCN(C)C
• Canonical SMILES: CN(CCn1ncc(c1)I)C
• InChI: InChI=1S/C7H12IN3/c1-10(2)3-4-11-6-7(8)5-9-11/h5-6H,3-4H2,1-2H3
• InChIKey: PAFQTDKYYROHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-iodo-1H-pyrazol-1-yl)ethyl]dimethylamine
• IUPAC Traditional name: [2-(4-iodopyrazol-1-yl)ethyl]dimethylamine
• Synonyms: [2-(4-iodo-1H-pyrazol-1-yl)ethyl]dimethylamine; 2-(4-Iodo-1H-pyrazol-1-yl)-N,N-dimethylethanamine

Database IDs

• CAS Number: 879488-19-4
• MDL Number: MFCD20327591
• PubChem SID: 164303026
• PubChem CID: 64431198

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.6417086
• LogD (pH = 7.4): 0.077326246
• Log P: 1.3486949
• Molar Refractivity: 66.343 cm^3
• Polarizability: 21.147802 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.731

Product Information

• Purity: 95%; 95+%; 96%