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104668-15-7 molecular structure
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tert-butyl 3-formyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate

ChemBase ID: 811023
Molecular Formular: C15H19NO3
Molecular Mass: 261.31626
Monoisotopic Mass: 261.13649347
SMILES and InChIs

SMILES:
c1cc2c(cc1)CC(N(C2)C(=O)OC(C)(C)C)C=O
Canonical SMILES:
O=CC1Cc2ccccc2CN1C(=O)OC(C)(C)C
InChI:
InChI=1S/C15H19NO3/c1-15(2,3)19-14(18)16-9-12-7-5-4-6-11(12)8-13(16)10-17/h4-7,10,13H,8-9H2,1-3H3
InChIKey:
RQBSVZLMTABKNG-UHFFFAOYSA-N

Cite this record

CBID:811023 http://www.chembase.cn/molecule-811023.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 3-formyl-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
IUPAC Traditional name
tert-butyl 3-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
Synonyms
3-FORMYL-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER
CAS Number
104668-15-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O30029 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O30029 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.476288  H Acceptors
H Donor LogD (pH = 5.5) 2.3859994 
LogD (pH = 7.4) 2.3859994  Log P 2.3859994 
Molar Refractivity 72.5152 cm3 Polarizability 28.144407 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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