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1228182-50-0 molecular structure
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5-({8-[bis(2H3)methylamino]-7-methylquinolin-5-yl}methyl)pyrimidine-2,4-diamine

ChemBase ID: 157507
Molecular Formular: C17H20N6
Molecular Mass: 308.3809
Monoisotopic Mass: 308.17494467
SMILES and InChIs

SMILES:
CN(c1c(cc(c2c1nccc2)Cc1cnc(nc1N)N)C)C
Canonical SMILES:
Nc1ncc(c(n1)N)Cc1cc(C)c(c2c1cccn2)N(C)C
InChI:
InChI=1S/C17H20N6/c1-10-7-11(8-12-9-21-17(19)22-16(12)18)13-5-4-6-20-14(13)15(10)23(2)3/h4-7,9H,8H2,1-3H3,(H4,18,19,21,22)
InChIKey:
AIOWJIMWVFWROP-UHFFFAOYSA-N

Cite this record

CBID:157507 http://www.chembase.cn/molecule-157507.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-({8-[bis(2H3)methylamino]-7-methylquinolin-5-yl}methyl)pyrimidine-2,4-diamine
IUPAC Traditional name
5-({8-[bis(2H3)methylamino]-7-methylquinolin-5-yl}methyl)pyrimidine-2,4-diamine
Synonyms
5-{[8-(Dimethylamino-d6)-7-methyl-5-quinolinyl]methyl}-2,4-pyrimidinediamine
Baquiloprim-d6
5-{[8-(二甲基氨基-d6)-7-甲基-5-喹啉基]甲基}-2,4-嘧啶二胺
巴喹普林-d6
CAS Number
1228182-50-0
MDL Number
MFCD16652584
PubChem SID
162251644
PubChem CID
71312530

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32592 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312530 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.328985  H Acceptors
H Donor LogD (pH = 5.5) 1.2349517 
LogD (pH = 7.4) 2.34841  Log P 2.536041 
Molar Refractivity 95.5109 cm3 Polarizability 35.383293 Å3
Polar Surface Area 93.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Mass Shift
M+6 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
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Grade
VETRANAL™, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C17D6H14N6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32592 external link
Legal Information
VETRANAL is a trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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