4-bromo-3-methyl-1-phenyl-1H-pyrazol-5-amine

• ChemBase ID: 121130
• Molecular Formular: C10H10BrN3
• Molecular Mass: 252.1105
• Monoisotopic Mass: 251.00580934
• SMILES: c1(n(nc(c1Br)C)c1ccccc1)N
• Canonical SMILES: Cc1nn(c(c1Br)N)c1ccccc1
• InChI: InChI=1S/C10H10BrN3/c1-7-9(11)10(12)14(13-7)8-5-3-2-4-6-8/h2-6H,12H2,1H3
• InChIKey: KNUGDEKPCNCMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methyl-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-bromo-5-methyl-2-phenylpyrazol-3-amine
• Synonyms: 4-bromo-3-methyl-1-phenyl-1H-pyrazol-5-amine; 4-Bromo-5-methyl-2-phenyl-2H-pyrazol-3-ylamine; 4-Bromo-3-methyl-1-phenyl-1H-pyrazol-5-ylamine; 5-Amino-4-bromo-3-methyl-1-phenyl-1H-pyrazole; 4-溴-5-甲基-2-苯基-2H-吡唑-3-基胺; 4-溴-3-甲基-1-苯基-1H-吡唑-5-基胺; 5-氨基-4-溴-3-甲基-1-苯基-1H-吡唑

Database IDs

• CAS Number: 69464-98-8
• EC Number: 232-784-7
• MDL Number: MFCD04039926
• PubChem SID: 162215483; 24880681
• PubChem CID: 4339679

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2167726
• LogD (pH = 7.4): 2.219517
• Log P: 2.2195523
• Molar Refractivity: 60.5877 cm^3
• Polarizability: 23.050482 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105°C; 103-107 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 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: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%; 97%
• Empirical Formula (Hill Notation): C10H10BrN3

DETAILS

Sigma Aldrich - 573523

Packaging
1 g in glass bottle