4-chloropyrimidin-2-amine

• ChemBase ID: 66593
• Molecular Formular: C4H4ClN3
• Molecular Mass: 129.54766
• Monoisotopic Mass: 129.00937482
• SMILES: c1(nc(ccn1)Cl)N
• Canonical SMILES: Clc1ccnc(n1)N
• InChI: InChI=1S/C4H4ClN3/c5-3-1-2-7-4(6)8-3/h1-2H,(H2,6,7,8)
• InChIKey: DBGFGNCFYUNXLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyrimidin-2-amine
• IUPAC Traditional name: 4-chloropyrimidin-2-amine
• Synonyms: 2-Amino-4-chloropyrimidine; 4-Chloro-2-pyrimidinamine; (4-Chloropyrimidin-2-yl)amine; NSC 10872; NSC 25184; 2-Amino-4-chloropyrimidine; 4-Chloropyrimidine-2-amine; 2-氨基-4-氯嘧啶

Database IDs

• CAS Number: 3993-78-0
• MDL Number: MFCD00038021
• PubChem SID: 162032330; 24884522
• PubChem CID: 223332

CALCULATED PROPERTIES

• Acid pKa: 16.18232
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7202309
• LogD (pH = 7.4): 0.72377205
• Log P: 0.72381735
• Molar Refractivity: 33.2348 cm^3
• Polarizability: 11.684103 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: >165°C dec.; 155-160 °C (dec.); 155-160(dec.)°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Harmful/Irritant/Corrosive/Keep Cold; IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C4H4ClN3

DETAILS

Sigma Aldrich - 661325

Application
Substrate used in a palladium-catalyzed cyanation with zinc(II) cyanide.1
Packaging
1, 5 g in glass bottle