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40580-83-4 molecular structure
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1-methyl-9H-pyrido[3,4-b]indol-7-ol hydrochloride

ChemBase ID: 103297
Molecular Formular: C12H11ClN2O
Molecular Mass: 234.68154
Monoisotopic Mass: 234.05599066
SMILES and InChIs

SMILES:
Cl.Cc1c2[nH]c3c(ccc(O)c3)c2ccn1
Canonical SMILES:
Oc1ccc2c(c1)[nH]c1c2ccnc1C.Cl
InChI:
InChI=1S/C12H10N2O.ClH/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;/h2-6,14-15H,1H3;1H
InChIKey:
IBINNLDPMFWTTI-UHFFFAOYSA-N

Cite this record

CBID:103297 http://www.chembase.cn/molecule-103297.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-9H-pyrido[3,4-b]indol-7-ol hydrochloride
IUPAC Traditional name
harmol hydrochloride
Synonyms
1-Methyl-9H-pyrido-[3,4-b]indole-7-ol
HARMOL
CAS Number
40580-83-4
EC Number
254-980-1
PubChem SID
162090659
PubChem CID
94507

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02151228 external link Add to cart Please log in.
Data Source Data ID
PubChem 94507 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.396425  H Acceptors
H Donor LogD (pH = 5.5) 1.0196644 
LogD (pH = 7.4) 1.6732314  Log P 1.7010181 
Molar Refractivity 57.8877 cm3 Polarizability 24.609581 Å3
Polar Surface Area 48.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
RTECS
UV1048000 expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02151228 external link
Hydrochloride
Crystalline

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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