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7216-22-0 molecular structure
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2,3,4,5-tetrahydro-1H-2-benzazepine

ChemBase ID: 70994
Molecular Formular: C10H13N
Molecular Mass: 147.21692
Monoisotopic Mass: 147.10479942
SMILES and InChIs

SMILES:
N1Cc2c(CCC1)cccc2
Canonical SMILES:
C1NCc2c(CC1)cccc2
InChI:
InChI=1S/C10H13N/c1-2-5-10-8-11-7-3-6-9(10)4-1/h1-2,4-5,11H,3,6-8H2
InChIKey:
SIQBPWRTJNBBER-UHFFFAOYSA-N

Cite this record

CBID:70994 http://www.chembase.cn/molecule-70994.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,4,5-tetrahydro-1H-2-benzazepine
IUPAC Traditional name
2,3,4,5-tetrahydro-1H-2-benzazepine
Synonyms
2,3,4,5-Tetrahydro-1H-benzo[c]azepine
2,3,4,5-tetrahydro-1H-2-benzazepine
CAS Number
7216-22-0
MDL Number
MFCD09054850
PubChem SID
162036702
PubChem CID
10464472

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10464472 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 18.461323 Å3 Polar Surface Area 12.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) -1.1909901  LogD (pH = 7.4) -0.34301987 
Log P 2.0160518  Molar Refractivity 47.2166 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.004 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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