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1255099-37-6 molecular structure
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7-benzyl-4-chloro-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine dihydrochloride

ChemBase ID: 292685
Molecular Formular: C14H16Cl3N3
Molecular Mass: 332.65594
Monoisotopic Mass: 331.04098057
SMILES and InChIs

SMILES:
Cl.Cl.Clc1ncnc2c1CCN(Cc1ccccc1)C2
Canonical SMILES:
Clc1ncnc2c1CCN(C2)Cc1ccccc1.Cl.Cl
InChI:
InChI=1S/C14H14ClN3.2ClH/c15-14-12-6-7-18(9-13(12)16-10-17-14)8-11-4-2-1-3-5-11;;/h1-5,10H,6-9H2;2*1H
InChIKey:
NWNUSHQFIUQGSZ-UHFFFAOYSA-N

Cite this record

CBID:292685 http://www.chembase.cn/molecule-292685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-benzyl-4-chloro-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine dihydrochloride
IUPAC Traditional name
7-benzyl-4-chloro-5H,6H,8H-pyrido[3,4-d]pyrimidine dihydrochloride
Synonyms
7-Benzyl-4-chloro-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine dihydrochloride
CAS Number
1255099-37-6
PubChem SID
180678216
PubChem CID
70700996

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241544 Please log in.
Data Source Data ID
PubChem 70700996 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.8530261  LogD (pH = 7.4) 2.4028318 
Log P 2.6611876  Molar Refractivity 74.5311 cm3
Polarizability 28.145376 Å3 Polar Surface Area 29.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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