Home > Compound List > Compound details
1173019-45-8 molecular structure
click picture or here to close

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

ChemBase ID: 140660
Molecular Formular: C12H16Cl2N4O
Molecular Mass: 303.18764
Monoisotopic Mass: 302.07011651
SMILES and InChIs

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

Cite this record

CBID:140660 http://www.chembase.cn/molecule-140660.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
1173019-45-8
MDL Number
MFCD08276809
PubChem SID
162234901
24884512
PubChem CID
16218114

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
661236 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218114 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4460057  LogD (pH = 7.4) 1.6354741 
Log P 1.638571  Molar Refractivity 38.761 cm3
Polarizability 14.218244 Å3 Polar Surface Area 38.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
56-61 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-36/39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C6H7ClN2 · 0.5H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 661236 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle