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1172930-59-4 molecular structure
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2,4-dichloro-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine; trifluoroacetic acid

ChemBase ID: 63930
Molecular Formular: C9H8Cl2F3N3O2
Molecular Mass: 318.0799296
Monoisotopic Mass: 316.99456653
SMILES and InChIs

SMILES:
n1c(c2c(nc1Cl)CCNC2)Cl.C(C(=O)O)(F)(F)F
Canonical SMILES:
OC(=O)C(F)(F)F.Clc1nc2CCNCc2c(n1)Cl
InChI:
InChI=1S/C7H7Cl2N3.C2HF3O2/c8-6-4-3-10-2-1-5(4)11-7(9)12-6;3-2(4,5)1(6)7/h10H,1-3H2;(H,6,7)
InChIKey:
OTOVSBJMRBPQKN-UHFFFAOYSA-N

Cite this record

CBID:63930 http://www.chembase.cn/molecule-63930.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,4-dichloro-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine; trifluoroacetic acid
IUPAC Traditional name
2,4-dichloro-5H,6H,7H,8H-pyrido[4,3-d]pyrimidine; trifluoroacetic acid
Synonyms
2,4-Dichloro-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine trifluoroacetate
CAS Number
1172930-59-4
MDL Number
MFCD11044887
PubChem SID
162029669
PubChem CID
44118288

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 44118288 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.82405746  LogD (pH = 7.4) 0.88192374 
Log P 1.4105684  Molar Refractivity 50.0668 cm3
Polarizability 18.801998 Å3 Polar Surface Area 37.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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