5-bromo-N,N-dimethylpyrimidin-2-amine

• ChemBase ID: 66580
• Molecular Formular: C6H8BrN3
• Molecular Mass: 202.05182
• Monoisotopic Mass: 200.99015927
• SMILES: N(C)(C)c1ncc(cn1)Br
• Canonical SMILES: CN(c1ncc(cn1)Br)C
• InChI: InChI=1S/C6H8BrN3/c1-10(2)6-8-3-5(7)4-9-6/h3-4H,1-2H3
• InChIKey: NYMYGNLCILQUMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-bromo-N,N-dimethylpyrimidin-2-amine
• Synonyms: 5-Bromo-2-(dimethylamino)pyrimidine; 2-(Dimethylamino)-5-bromopyrimidine; 5-Bromo-N,N-dimethylpyrimidin-2-amine; 5-Bromo-2-(dimethylamino)pyrimidine; (5-Bromopyrimidin-2-yl)dimethylamine; 5-Bromo-N,N-dimethylpyrimidin-2-amine; 2-(二甲基氨基)-5-溴嘧啶; 5-溴-N,N-二甲基嘧啶-2-胺; 5-溴-2-(二甲基氨基)嘧啶

Database IDs

• CAS Number: 38696-21-8
• MDL Number: MFCD07368228
• PubChem SID: 162032317
• PubChem CID: 12735315

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6050817
• LogD (pH = 7.4): 1.605315
• Log P: 1.605318
• Molar Refractivity: 44.7197 cm^3
• Polarizability: 16.276045 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-81 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-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): C6H8BrN3

DETAILS

Sigma Aldrich - 701955

Packaging
1, 5 g in glass bottle