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102280-35-3 molecular structure
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5-{[8-(dimethylamino)-7-methylquinolin-5-yl]methyl}pyrimidine-2,4-diamine

ChemBase ID: 157506
Molecular Formular: C17H20N6
Molecular Mass: 308.3809
Monoisotopic Mass: 308.17494467
SMILES and InChIs

SMILES:
Cc1cc(c2cccnc2c1N(C)C)Cc1cnc(nc1N)N
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:157506 http://www.chembase.cn/molecule-157506.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-{[8-(dimethylamino)-7-methylquinolin-5-yl]methyl}pyrimidine-2,4-diamine
IUPAC Traditional name
5-{[8-(dimethylamino)-7-methylquinolin-5-yl]methyl}pyrimidine-2,4-diamine
Synonyms
5-{[8-(Dimethylamino)-7-methyl-5-quinolinyl]methyl}-2,4-pyrimidinediamine
Baquiloprim
5-{[8-(二甲基氨基)-7-甲基-5-喹啉基]甲基}-2,4-嘧啶二胺
巴喹普林
CAS Number
102280-35-3
MDL Number
MFCD00864859
PubChem SID
162251643
PubChem CID
9861430

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
32591 external link Add to cart Please log in.
Data Source Data ID
PubChem 9861430 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 35.38202 Å3
Polar Surface Area 93.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
UV8142576 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)
C17H20N6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 32591 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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