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885275-20-7 molecular structure
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tert-butyl 4-chloro-5-formyl-1,2,3,6-tetrahydropyridine-1-carboxylate

ChemBase ID: 806324
Molecular Formular: C11H16ClNO3
Molecular Mass: 245.70264
Monoisotopic Mass: 245.08187106
SMILES and InChIs

SMILES:
N1(CCC(=C(C1)C=O)Cl)C(=O)OC(C)(C)C
Canonical SMILES:
O=CC1=C(Cl)CCN(C1)C(=O)OC(C)(C)C
InChI:
InChI=1S/C11H16ClNO3/c1-11(2,3)16-10(15)13-5-4-9(12)8(6-13)7-14/h7H,4-6H2,1-3H3
InChIKey:
KHJZRPYVBQGUNI-UHFFFAOYSA-N

Cite this record

CBID:806324 http://www.chembase.cn/molecule-806324.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-chloro-5-formyl-1,2,3,6-tetrahydropyridine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-chloro-3-formyl-5,6-dihydro-2H-pyridine-1-carboxylate
Synonyms
1-BOC-4-CHLORO-5-FORMYL-3,6-DIHYDRO-2H-PYRIDINE
CAS Number
885275-20-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O23838 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O23838 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0191658  LogD (pH = 7.4) 1.0191658 
Log P 1.0191658  Molar Refractivity 62.6935 cm3
Polarizability 23.90552 Å3 Polar Surface Area 46.61 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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INTERNET

INTERNET

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