4-methyl-N-phenyl-6-(prop-1-yn-1-yl)pyrimidin-2-amine

• ChemBase ID: 157005
• Molecular Formular: C14H13N3
• Molecular Mass: 223.27312
• Monoisotopic Mass: 223.11094743
• SMILES: CC#Cc1cc(nc(n1)Nc1ccccc1)C
• Canonical SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
• InChI: InChI=1S/C14H13N3/c1-3-7-13-10-11(2)15-14(17-13)16-12-8-5-4-6-9-12/h4-6,8-10H,1-2H3,(H,15,16,17)
• InChIKey: CIFWZNRJIBNXRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-phenyl-6-(prop-1-yn-1-yl)pyrimidin-2-amine
• IUPAC Traditional name: mepanipyrim
• Synonyms: 4-Methyl-N-phenyl-6-(1-propynyl)-2-pyrimidinamine; Mepanipyrim; 4-甲基-N-苯基-6-(1-丙炔基)-2-嘧啶胺; 嘧菌胺

Database IDs

• CAS Number: 110235-47-7
• EC Number: 432-140-7
• MDL Number: MFCD01656050
• PubChem SID: 162251142; 24860666
• PubChem CID: 86296

CALCULATED PROPERTIES

• Acid pKa: 13.401057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.672049
• LogD (pH = 7.4): 3.6729217
• Log P: 3.672933
• Molar Refractivity: 66.0471 cm^3
• Polarizability: 25.462955 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 131 °C; 267.8 °F

Safety Information

• RTECS: UV6261540
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 40-50/53
• Safety Statements: 36/37-46-60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H351-H410
• GHS Precautionary statements: P273-P281-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H13N3

DETAILS

Sigma Aldrich - 33970

Legal Information
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