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60113-77-1 molecular structure
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methyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine hydrochloride

ChemBase ID: 165803
Molecular Formular: C16H19ClN2S
Molecular Mass: 306.85346
Monoisotopic Mass: 306.0957473
SMILES and InChIs

SMILES:
c1ccc2c(c1)N(c1c(S2)cccc1)CC(NC)C.Cl
Canonical SMILES:
CNC(CN1c2ccccc2Sc2c1cccc2)C.Cl
InChI:
InChI=1S/C16H18N2S.ClH/c1-12(17-2)11-18-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18;/h3-10,12,17H,11H2,1-2H3;1H
InChIKey:
DJGGTRGRXVNMMY-UHFFFAOYSA-N

Cite this record

CBID:165803 http://www.chembase.cn/molecule-165803.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine hydrochloride
IUPAC Traditional name
methyl[1-(phenothiazin-10-yl)propan-2-yl]amine hydrochloride
Synonyms
N,α-Dimethyl-10H-phenothiazine-10-ethanamine Hydrochloride
Nor1-Promethazine Monohydrochloride
rac N-Demethyl Promethazine Hydrochloride
CAS Number
60113-77-1
PubChem SID
162259936
PubChem CID
71315401

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC D231220 external link Add to cart
PubChem 71315401 external link
Data Source Data ID Price
TRC
D231220 external link Add to cart Please log in.
Data Source Data ID
PubChem 71315401 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.7170093  LogD (pH = 7.4) 1.7254113 
Log P 3.904523  Molar Refractivity 83.2102 cm3
Polarizability 32.307697 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Water expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
230-232°C (dec.) expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - D231220 external link
Promethazine (P757000) impurity.

REFERENCES

REFERENCES

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  • • Keipert, S., et al.: Pharmazie, 31, 296 (1976)
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PATENTS

PATENTS

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INTERNET

INTERNET

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