5-methyl-1H-pyrazol-3-amine

• ChemBase ID: 36938
• Molecular Formular: C4H7N3
• Molecular Mass: 97.11848
• Monoisotopic Mass: 97.06399724
• SMILES: c1(cc(C)n[nH]1)N
• Canonical SMILES: Cc1n[nH]c(c1)N
• InChI: InChI=1S/C4H7N3/c1-3-2-4(5)7-6-3/h2H,1H3,(H3,5,6,7)
• InChIKey: FYTLHYRDGXRYEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1H-pyrazol-3-amine; 3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-1H-pyrazol-3-amine; 5-methyl-2H-pyrazol-3-amine
• Synonyms: 5-Methyl-1H-pyrazol-3-amine; 5-Amino-3-methyl-1H-pyrazole; 3-Amino-5-methyl-1H-pyrazole; 3-methyl-1H-pyrazol-5-amine; 5-Methyl-1H-pyrazol-3-amine; 3-Amino-5-methyl-1H-pyrazole; 3-Amino-5-methylpyrazole; 5-Methyl-3-aminopyrazole; 5-Methylpyrazol-3-amine; 5-Methylpyrazol-3-ylamine; 5-Amino-3-methylpyrazole; 3-Amino-5-methylpyrazole; 3-Methyl-1H-pyrazol-5-amine dihydrochloride; 5-Methyl-3-pyrazolamine; 3-Amino-5-methylpyrazole; 3-Amino-5-methyl-1H-pyrazole; 5-甲基-3-氨基吡唑; 3-氨基-5-甲基吡唑; 3-氨基-5-甲基-1H-吡唑

Database IDs

• CAS Number: 31230-17-8; 113402-89-4
• EC Number: 000-000-0
• MDL Number: MFCD17168390; MFCD00051640; MFCD00075180
• Beilstein Number: 1904
• PubChem SID: 24860783; 161000245
• PubChem CID: 93146

CALCULATED PROPERTIES

• Acid pKa: 14.775016
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.3716148
• LogD (pH = 7.4): -0.33137295
• Log P: -0.33083495
• Molar Refractivity: 28.2906 cm^3
• Polarizability: 10.041172 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform
• Apperance: Pale Red Semi Solid
• Melting Point: 17 - 19°C; 42-47°C; 45-47 °C(lit.)
• Boiling Point: 130-131°C/0.6mm; 212-213°C/14mm; 213 °C/14 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 0.133

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: 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): C4H7N3

DETAILS

Sigma Aldrich - 340200

Packaging
25, 100 g in glass bottle