1,3-dimethyl-1H-pyrazol-5-amine

• ChemBase ID: 63830
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: c1(n(nc(c1)C)C)N
• Canonical SMILES: Cc1nn(c(c1)N)C
• InChI: InChI=1S/C5H9N3/c1-4-3-5(6)8(2)7-4/h3H,6H2,1-2H3
• InChIKey: ZFDGMMZLXSFNFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2,5-dimethylpyrazol-3-amine
• Synonyms: 1,3-Dimethyl-5-aminopyrazole; 5-Amino-1,3-dimethylpyrazole; 1,3-Dimethyl-1H-pyrazol-5-amine; 5-Amino-1,3-dimethyl-1H-pyrazole; 1,3-dimethyl-1H-pyrazol-5-amine; 1,3-Dimethyl-1H-pyrazole-5yl-amine; 5-Amino-1,3-dimethylpyrazole; 5-Amino-1,3-dimethyl-1H-pyrazole; 5-氨基-1,3-二甲基吡唑; 5-氨基-1,3-二甲基-1H-吡唑

Database IDs

• CAS Number: 103068-64-0; 3524-32-1
• MDL Number: MFCD00051651
• Beilstein Number: 113420
• PubChem SID: 162029569; 24877869
• PubChem CID: 520721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2371466
• LogD (pH = 7.4): -0.20754959
• Log P: -0.20715891
• Molar Refractivity: 43.5066 cm^3
• Polarizability: 11.79755 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C; 65-69 °C(lit.); 70-75°C; 72-77°C
• Flash Point: 190.4 °F; 88 °C; 88°C(190°F)
• Hydrophobicity(logP): -0.259

Safety Information

• Storage Warning: Hygroscopic; IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H9N3

DETAILS

Sigma Aldrich - 532223

Packaging
10 g in glass bottle