4-chloropyridin-2-amine

• ChemBase ID: 21467
• Molecular Formular: C5H5ClN2
• Molecular Mass: 128.5596
• Monoisotopic Mass: 128.01412585
• SMILES: c1cnc(cc1Cl)N
• Canonical SMILES: Clc1ccnc(c1)N
• InChI: InChI=1S/C5H5ClN2/c6-4-1-2-8-5(7)3-4/h1-3H,(H2,7,8)
• InChIKey: RQMWVVBHJMUJNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloropyridin-2-amine
• IUPAC Traditional name: 4-chloropyridin-2-amine
• Synonyms: 4-Chloro-2-aminopyridine; l (4-Chloropyridin-2-yl)amine; 4-Chloropyridin-2-amine; 2-Amino-4-chloropyridine; 4-chloropyridin-2-amine; 4-Chloro-pyridin-2-ylamine; 4-Chloro-2-pyridinamine; 2-Amino-4-chloropyridine; 2-amino-4-chloro-pyridine; 4-氯-2-吡啶胺; 2-氨基-4-氯吡啶

Database IDs

• CAS Number: 19798-80-2; 19798-80-2 202216-99-7(HCLSalt)
• MDL Number: MFCD04113820
• PubChem SID: 160984774; 24885318
• PubChem CID: 581866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.74654984
• LogD (pH = 7.4): 1.1172503
• Log P: 1.1251496
• Molar Refractivity: 33.7198 cm^3
• Polarizability: 12.461441 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Grey Crystalline Solid
• Melting Point: 129-130°C; 129-133 °C; 129-133°C; 129-133°C
• Partition Coefficient: 1.036

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Harmful/Irritant/Air Sensitive/Moisture Sensitive/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26; 26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 93%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5ClN2

DETAILS

Sigma Aldrich - 676020

Packaging
25 g in poly bottle
5 g in glass bottle

REFERENCES

• East, S., et al.: Bioorg. Med. Chem. Lett., 19, 2606 (2009)