2-chloro-N,N,6-trimethylpyrimidin-4-amine

• ChemBase ID: 126741
• Molecular Formular: C7H10ClN3
• Molecular Mass: 171.6274
• Monoisotopic Mass: 171.05632502
• SMILES: Cc1cc(nc(n1)Cl)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)Cl)N(C)C
• InChI: InChI=1S/C7H10ClN3/c1-5-4-6(11(2)3)10-7(8)9-5/h4H,1-3H3
• InChIKey: HJIUPFPIEBPYIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,N,6-trimethylpyrimidin-4-amine
• IUPAC Traditional name: crimidine
• Synonyms: Crimidine; 2-chloro-N,N,6-trimethylpyrimidin-4-amine; 2-Chloro-4-dimethylamino-6-methylpyrimidine; Crimidine; 2-氯-4-二甲氨基-6-甲基嘧啶; 鼠立死

Database IDs

• CAS Number: 535-89-7
• EC Number: 208-622-6
• MDL Number: MFCD00055517
• Beilstein Number: 127995
• PubChem SID: 162221069; 24862549
• PubChem CID: 10813
• KEGG ID: C19138
• Wikipedia Title: Crimidine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7892381
• LogD (pH = 7.4): 1.7921205
• Log P: 1.7921574
• Molar Refractivity: 47.5545 cm^3
• Polarizability: 17.143257 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.839

Safety Information

• RTECS: UV8050000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 28
• Safety Statements: 36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Purity: 95%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C7H10ClN3

DETAILS

Sigma Aldrich - 36564

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH