bis(5-chloro-3-methylpyridin-2-amine) hydrate

• ChemBase ID: 140660
• Molecular Formular: C12H16Cl2N4O
• Molecular Mass: 303.18764
• Monoisotopic Mass: 302.07011651
• SMILES: Cc1cc(cnc1N)Cl.Cc1cc(cnc1N)Cl.O
• Canonical SMILES: Clc1cnc(c(c1)C)N.Clc1cnc(c(c1)C)N.O
• InChI: InChI=1S/2C6H7ClN2.H2O/c2*1-4-2-5(7)3-9-6(4)8;/h2*2-3H,1H3,(H2,8,9);1H2
• InChIKey: XUNMRTSHBBFPTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(5-chloro-3-methylpyridin-2-amine) hydrate
• IUPAC Traditional name: bis(5-chloro-3-methylpyridin-2-amine) hydrate
• Synonyms: 2-Amino-5-chloro-3-methylpyridine hemihydrate; 2-氨基-3-甲基-5-氯吡啶 半水合物

Database IDs

• CAS Number: 1173019-45-8
• MDL Number: MFCD08276809
• PubChem SID: 24884512; 162234901
• PubChem CID: 16218114

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4460057
• LogD (pH = 7.4): 1.6354741
• Log P: 1.638571
• Molar Refractivity: 38.761 cm^3
• Polarizability: 14.218244 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-61 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/39
• 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, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C6H7ClN2 · 0.5H2O

DETAILS

Sigma Aldrich - 661236

Packaging
1 g in glass bottle