4-(4-bromophenyl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 28099
• Molecular Formular: C10H10BrN3
• Molecular Mass: 252.1105
• Monoisotopic Mass: 251.00580934
• SMILES: c1(c([nH]nc1C)N)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1c(N)[nH]nc1C
• InChI: InChI=1S/C10H10BrN3/c1-6-9(10(12)14-13-6)7-2-4-8(11)5-3-7/h2-5H,1H3,(H3,12,13,14)
• InChIKey: XBGQAVPNQRLZOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-bromophenyl)-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-(4-bromophenyl)-5-methyl-2H-pyrazol-3-amine
• Synonyms: 3-Amino-4-(4-bromophenyl)-2H-5-methylpyrazole; 4-(4-Bromophenyl)-5-methyl-2H-pyrazole-3-yl amine; 5-Amino-4-(4-bromophenyl)-3-methylpyrazole; 4-(4-Bromophenyl)-3-methyl-1H-pyrazol-5-amine; 3-氨基-4-(4-溴苯基)-2H-5-甲基吡唑; 4-(4-溴苯基)-5-甲基-2H-吡唑-3-基胺; 5-氨基-4-(4-溴苯基)-3-甲基吡唑

Database IDs

• CAS Number: 955575-53-8
• MDL Number: MFCD09463175
• PubChem SID: 160991406
• PubChem CID: 17229016

CALCULATED PROPERTIES

• Acid pKa: 14.8473015
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0653338
• LogD (pH = 7.4): 2.084888
• Log P: 2.085143
• Molar Refractivity: 61.0496 cm^3
• Polarizability: 23.676165 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-138 °C
• Partition Coefficient: 3.248

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 96%
• Empirical Formula (Hill Notation): C10H10BrN3

DETAILS

Sigma Aldrich - 708372

Packaging
1 g in glass bottle