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84454-35-3 molecular structure
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butyl 9H-pyrido[3,4-b]indole-3-carboxylate

ChemBase ID: 105311
Molecular Formular: C16H16N2O2
Molecular Mass: 268.31044
Monoisotopic Mass: 268.12117776
SMILES and InChIs

SMILES:
CCCCOC(=O)c1ncc2[nH]c3ccccc3c2c1
Canonical SMILES:
CCCCOC(=O)c1ncc2c(c1)c1ccccc1[nH]2
InChI:
InChI=1S/C16H16N2O2/c1-2-3-8-20-16(19)14-9-12-11-6-4-5-7-13(11)18-15(12)10-17-14/h4-7,9-10,18H,2-3,8H2,1H3
InChIKey:
WGNGIELOOKACSB-UHFFFAOYSA-N

Cite this record

CBID:105311 http://www.chembase.cn/molecule-105311.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
butyl 9H-pyrido[3,4-b]indole-3-carboxylate
IUPAC Traditional name
β-ccb
Synonyms
β-CARBOLINE-3-CARBOXYLIC ACID BUTYL ESTER
CAS Number
84454-35-3
PubChem SID
162092318
PubChem CID
128618

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02159731 external link Add to cart Please log in.
Data Source Data ID
PubChem 128618 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.007853  H Acceptors
H Donor LogD (pH = 5.5) 3.386273 
LogD (pH = 7.4) 3.386428  Log P 3.3864396 
Molar Refractivity 76.8422 cm3 Polarizability 32.159676 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02159731 external link
Benzodiazepine receptor ligand

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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