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886369-27-3 molecular structure
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tert-butyl 7-(bromomethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine-1-carboxylate

ChemBase ID: 811247
Molecular Formular: C14H19BrN2O2
Molecular Mass: 327.21686
Monoisotopic Mass: 326.06298986
SMILES and InChIs

SMILES:
C1CN(c2nc(ccc2C1)CBr)C(=O)OC(C)(C)C
Canonical SMILES:
BrCc1ccc2c(n1)N(CCC2)C(=O)OC(C)(C)C
InChI:
InChI=1S/C14H19BrN2O2/c1-14(2,3)19-13(18)17-8-4-5-10-6-7-11(9-15)16-12(10)17/h6-7H,4-5,8-9H2,1-3H3
InChIKey:
NHMQJFOSCGIOIR-UHFFFAOYSA-N

Cite this record

CBID:811247 http://www.chembase.cn/molecule-811247.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 7-(bromomethyl)-1,2,3,4-tetrahydro-1,8-naphthyridine-1-carboxylate
IUPAC Traditional name
tert-butyl 7-(bromomethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
Synonyms
7-BROMOMETHYL-3,4-DIHYDRO-2H-[1,8]NAPHTHYRIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER
CAS Number
886369-27-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30424 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.463706  LogD (pH = 7.4) 3.4637244 
Log P 3.4637246  Molar Refractivity 77.8615 cm3
Polarizability 29.887323 Å3 Polar Surface Area 42.43 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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