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

• ChemBase ID: 12558
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1c(nn(c1N)c1ccccc1)C
• Canonical SMILES: Cc1nn(c(c1)N)c1ccccc1
• InChI: InChI=1S/C10H11N3/c1-8-7-10(11)13(12-8)9-5-3-2-4-6-9/h2-7H,11H2,1H3
• InChIKey: FMKMKBLHMONXJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-phenyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-2-phenylpyrazol-3-amine
• Synonyms: 3-methyl-1-phenyl-1H-pyrazol-5-amine; 5-Amino-3-methyl-1-phenylpyrazole; 5-Methyl-2-phenyl-2H-pyrazol-3-ylamine; 5-AMINO-3-METHYL-1-PHENYLPYRAZOLE; 5-氨基-3-甲基-1-苯基吡唑

Database IDs

• CAS Number: 1131-18-6
• EC Number: 214-463-3
• MDL Number: MFCD00020727
• PubChem SID: 24878507; 160975865
• PubChem CID: 70801

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4389985
• LogD (pH = 7.4): 1.450649
• Log P: 1.4507996
• Molar Refractivity: 52.9649 cm^3
• Polarizability: 20.319653 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115°C; 114-117 °C(lit.)
• Partition Coefficient: 1.566

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: UQ4990000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H11N3

DETAILS

Sigma Aldrich - 541001

Packaging
5, 25 g in glass bottle