2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine

• ChemBase ID: 25052
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1(nc(cc1C)C)CCN
• Canonical SMILES: Cc1cc(nn1CCN)C
• InChI: InChI=1S/C7H13N3/c1-6-5-7(2)10(9-6)4-3-8/h5H,3-4,8H2,1-2H3
• InChIKey: FXLOXQBWUPCCDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)ethanamine
• Synonyms: 1-(2-Aminoethyl)-3,5-dimethylpyrazole; 2-(3,5-Dimethyl-1H-pyrazol-1-yl)ethylamine; 2-(3,5-DIMETHYL-PYRAZOL-1-YL)-ETHYLAMINE; 2-(3,5-Dimethyl-1H-pyrazol-1-yl)ethanamine; [2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amine hydrobromide; 2-(3,5-二甲基-1H-吡唑-1-基)乙胺

Database IDs

• CAS Number: 62821-88-9
• MDL Number: MFCD12401749; MFCD04967722
• PubChem SID: 160988359
• PubChem CID: 1091687

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.067417
• LogD (pH = 7.4): -2.238574
• Log P: -0.06494644
• Molar Refractivity: 52.6524 cm^3
• Polarizability: 15.786351 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.822

Safety Information

• Storage Warning: Air & Moisture Sensitive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95+%; 97%; 98%
• Salt Data: HBr