Home > Compound List > Compound details
625098-86-4 molecular structure
click picture or here to close

tert-butyl 3-hydroxy-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

ChemBase ID: 815414
Molecular Formular: C13H18N2O3
Molecular Mass: 250.29362
Monoisotopic Mass: 250.13174245
SMILES and InChIs

SMILES:
c1(cnc2CCN(Cc2c1)C(=O)OC(C)(C)C)O
Canonical SMILES:
Oc1cnc2c(c1)CN(CC2)C(=O)OC(C)(C)C
InChI:
InChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)15-5-4-11-9(8-15)6-10(16)7-14-11/h6-7,16H,4-5,8H2,1-3H3
InChIKey:
KGHGKHAUTOHDTA-UHFFFAOYSA-N

Cite this record

CBID:815414 http://www.chembase.cn/molecule-815414.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-hydroxy-5,6,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
IUPAC Traditional name
tert-butyl 3-hydroxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
Synonyms
tert-butyl 3-hydroxy-7,8-dihydro-1,6-naphthyridine-6(5H)-carboxylate
CAS Number
625098-86-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O37701 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O37701 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.525894  H Acceptors
H Donor LogD (pH = 5.5) 1.3328325 
LogD (pH = 7.4) 1.3320941  Log P 1.3632619 
Molar Refractivity 66.8569 cm3 Polarizability 25.959272 Å3
Polar Surface Area 62.66 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle