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259809-49-9 molecular structure
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6-[(tert-butoxy)carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylic acid

ChemBase ID: 804592
Molecular Formular: C14H18N2O4
Molecular Mass: 278.30372
Monoisotopic Mass: 278.12665707
SMILES and InChIs

SMILES:
c1c(nc2CCN(Cc2c1)C(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
O=C(N1CCc2c(C1)ccc(n2)C(=O)O)OC(C)(C)C
InChI:
InChI=1S/C14H18N2O4/c1-14(2,3)20-13(19)16-7-6-10-9(8-16)4-5-11(15-10)12(17)18/h4-5H,6-8H2,1-3H3,(H,17,18)
InChIKey:
KZYADRMOXPGAPM-UHFFFAOYSA-N

Cite this record

CBID:804592 http://www.chembase.cn/molecule-804592.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[(tert-butoxy)carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridine-2-carboxylic acid
IUPAC Traditional name
6-(tert-butoxycarbonyl)-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid
Synonyms
6-(TERT-BUTOXYCARBONYL)-5,6,7,8-TETRAHYDRO-1,6-NAPHTHYRIDINE-2-CARBOXYLIC ACID
CAS Number
259809-49-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O21653 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O21653 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.93021524  H Acceptors
H Donor LogD (pH = 5.5) -0.17586118 
LogD (pH = 7.4) -1.6112605  Log P 0.72199565 
Molar Refractivity 71.7602 cm3 Polarizability 27.727602 Å3
Polar Surface Area 79.73 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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