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63885-08-5 molecular structure
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7-methoxy-1-methyl-3H,4H,9H-pyrido[3,4-b]indole dihydrate hydrochloride

ChemBase ID: 155158
Molecular Formular: C13H19ClN2O3
Molecular Mass: 286.75456
Monoisotopic Mass: 286.10842016
SMILES and InChIs

SMILES:
CC1=NCCc2c1[nH]c1c2ccc(c1)OC.O.O.Cl
Canonical SMILES:
COc1ccc2c(c1)[nH]c1c2CCN=C1C.O.O.Cl
InChI:
InChI=1S/C13H14N2O.ClH.2H2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;;;/h3-4,7,15H,5-6H2,1-2H3;1H;2*1H2
InChIKey:
LCEKUHFBUFUSSY-UHFFFAOYSA-N

Cite this record

CBID:155158 http://www.chembase.cn/molecule-155158.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-methoxy-1-methyl-3H,4H,9H-pyrido[3,4-b]indole dihydrate hydrochloride
IUPAC Traditional name
harmaline dihydrate hydrochloride
Synonyms
1-Methyl-7-methoxy-3,4-dihydro-β-carboline hydrochloride
Harmaline hydrochloride dihydrate
1-甲基-7-甲氧基-3,4-二氢-β-咔啉 盐酸盐
骆驼蓬灵 盐酸盐 二水合物
CAS Number
63885-08-5
MDL Number
MFCD00150052
Beilstein Number
6493114
PubChem SID
24895457
162249296
PubChem CID
6097179

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
H1392 external link Add to cart Please log in.
Data Source Data ID
PubChem 6097179 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.954947  H Acceptors
H Donor LogD (pH = 5.5) 0.66199195 
LogD (pH = 7.4) 1.6207339  Log P 1.6682112 
Molar Refractivity 64.1514 cm3 Polarizability 25.353348 Å3
Polar Surface Area 37.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
MG8750000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Drug Control
stupéfiantregulated under CDSA - not available from Sigma-Aldrich Canada expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥95% expand Show data source
Empirical Formula (Hill Notation)
C13H14N2O · HCl · 2H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - H1392 external link
Biochem/physiol Actions
CNS stimulant; may act through NMDA receptors

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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