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76808-18-9 molecular structure
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propyl 9H-pyrido[3,4-b]indole-3-carboxylate

ChemBase ID: 103988
Molecular Formular: C15H14N2O2
Molecular Mass: 254.28386
Monoisotopic Mass: 254.1055277
SMILES and InChIs

SMILES:
CCCOC(=O)c1ncc2[nH]c3c(cccc3)c2c1
Canonical SMILES:
CCCOC(=O)c1ncc2c(c1)c1ccccc1[nH]2
InChI:
InChI=1S/C15H14N2O2/c1-2-7-19-15(18)13-8-11-10-5-3-4-6-12(10)17-14(11)9-16-13/h3-6,8-9,17H,2,7H2,1H3
InChIKey:
WGRVAGIQTHEEQW-UHFFFAOYSA-N

Cite this record

CBID:103988 http://www.chembase.cn/molecule-103988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propyl 9H-pyrido[3,4-b]indole-3-carboxylate
IUPAC Traditional name
propyl 9H-pyrido[3,4-b]indole-3-carboxylate
Synonyms
β-CCP
Propyl β-carboline-3-carboxylate
β-CARBOLINE-3-CARBOXYLIC ACID PROPYL ESTER
CAS Number
76808-18-9
PubChem SID
162092729
PubChem CID
123662

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02153774 external link Add to cart Please log in.
Data Source Data ID
PubChem 123662 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.007858  H Acceptors
H Donor LogD (pH = 5.5) 2.9417043 
LogD (pH = 7.4) 2.9418595  Log P 2.941871 
Molar Refractivity 72.2412 cm3 Polarizability 30.312813 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
Room Temperature (15-30°C) expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02153774 external link
Benzodiazepine inverse agonist

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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