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77-14-5 molecular structure
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1,3-dimethyl-4-phenylazepan-4-yl propanoate

ChemBase ID: 130359
Molecular Formular: C17H25NO2
Molecular Mass: 275.3859
Monoisotopic Mass: 275.18852905
SMILES and InChIs

SMILES:
O=C(OC1(c2ccccc2)CCCN(C)CC1C)CC
Canonical SMILES:
CCC(=O)OC1(CCCN(CC1C)C)c1ccccc1
InChI:
InChI=1S/C17H25NO2/c1-4-16(19)20-17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2/h5-7,9-10,14H,4,8,11-13H2,1-3H3
InChIKey:
ZXWAUWBYASJEOE-UHFFFAOYSA-N

Cite this record

CBID:130359 http://www.chembase.cn/molecule-130359.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dimethyl-4-phenylazepan-4-yl propanoate
IUPAC Traditional name
proheptazine
Synonyms
Proheptazine
CAS Number
77-14-5
PubChem SID
162224638
PubChem CID
60969
Chemspider ID
54931
Unique Ingredient Identifier
S23189WW7E
Wikipedia Title
Proheptazine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.08642409  LogD (pH = 7.4) 1.2103722 
Log P 3.2948184  Molar Refractivity 81.054 cm3
Polarizability 32.15113 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Legal Status
Schedule I (US) expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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