3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-amine

• ChemBase ID: 152908
• Molecular Formular: C11H13N3
• Molecular Mass: 187.24102
• Monoisotopic Mass: 187.11094743
• SMILES: Cc1ccccc1n1c(cc(n1)C)N
• Canonical SMILES: Cc1nn(c(c1)N)c1ccccc1C
• InChI: InChI=1S/C11H13N3/c1-8-5-3-4-6-10(8)14-11(12)7-9(2)13-14/h3-7H,12H2,1-2H3
• InChIKey: KZPZKAVOPDSURE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-2-(2-methylphenyl)pyrazol-3-amine
• Synonyms: 3-Methyl-1-(2-methylphenyl)-1H-pyrazol-5-ylamine; 5-Methyl-2-o-tolyl-2H-pyrazol-3-ylamine; 3-Methyl-1-(2-methylphenyl)-1H-pyrazol-5-amine; 3-methyl-1-(2-methylphenyl)-1H-pyrazol-5-amine; 3-甲基-1-(2-甲基苯基)-1H-吡唑-5-基胺; 5-甲基-2-邻甲苯基-2H-吡唑-3-基胺; 3-甲基-1-(2-甲基苯基)-1H-吡唑-5-胺

Database IDs

• CAS Number: 91331-68-9
• MDL Number: MFCD01605712
• PubChem SID: 24880682; 162247051
• PubChem CID: 775688

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9524903
• LogD (pH = 7.4): 1.9640713
• Log P: 1.9642209
• Molar Refractivity: 58.0061 cm^3
• Polarizability: 22.085405 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C; 85-89 °C(lit.)
• Hydrophobicity(logP): 2.18

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C11H13N3

DETAILS

Sigma Aldrich - 573531

Packaging
1 g in glass bottle