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7259-44-1 molecular structure
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9H-pyrido[3,4-b]indole hydrochloride

ChemBase ID: 104442
Molecular Formular: C11H9ClN2
Molecular Mass: 204.65556
Monoisotopic Mass: 204.04542598
SMILES and InChIs

SMILES:
Cl.[nH]1c2c(cccc2)c2ccncc12
Canonical SMILES:
c1ccc2c(c1)[nH]c1c2ccnc1.Cl
InChI:
InChI=1S/C11H8N2.ClH/c1-2-4-10-8(3-1)9-5-6-12-7-11(9)13-10;/h1-7,13H;1H
InChIKey:
NEECSQBLLQEFLK-UHFFFAOYSA-N

Cite this record

CBID:104442 http://www.chembase.cn/molecule-104442.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9H-pyrido[3,4-b]indole hydrochloride
IUPAC Traditional name
β-carboline hydrochloride
Synonyms
9H-Pyrido(3,4-b)indole
Norharmane hydrochloride
NORHARMANE
β-咔啉
去甲哈尔满 盐酸盐
CAS Number
7259-44-1
MDL Number
MFCD00012639
PubChem SID
24897672
162091071
PubChem CID
150184

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 150184 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.223871  H Acceptors
H Donor LogD (pH = 5.5) 1.6932329 
LogD (pH = 7.4) 1.8702409  Log P 1.8732133 
Molar Refractivity 51.3153 cm3 Polarizability 22.352045 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
yellow to green crystalline expand Show data source
Storage Condition
2-8°C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02155952 external link
Hydrochloride Yellow-green crystals.
Sigma Aldrich - N6377 external link
Biochem/physiol Actions
Inhibitor of indoleamine 2,3-dioxygenase (IDO).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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