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941712-23-8 molecular structure
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tert-butyl 5-phenyl-1,4-diazepane-1-carboxylate

ChemBase ID: 799519
Molecular Formular: C16H24N2O2
Molecular Mass: 276.37396
Monoisotopic Mass: 276.18377802
SMILES and InChIs

SMILES:
C1N(CCNC(C1)c1ccccc1)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCNC(CC1)c1ccccc1)OC(C)(C)C
InChI:
InChI=1S/C16H24N2O2/c1-16(2,3)20-15(19)18-11-9-14(17-10-12-18)13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3
InChIKey:
IIRVMCYNJGBVJV-UHFFFAOYSA-N

Cite this record

CBID:799519 http://www.chembase.cn/molecule-799519.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 5-phenyl-1,4-diazepane-1-carboxylate
IUPAC Traditional name
tert-butyl 5-phenyl-1,4-diazepane-1-carboxylate
Synonyms
tert-butyl 5-phenyl-1,4-diazepane-1-carboxylate
CAS Number
941712-23-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14148 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O14148 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.06294285  LogD (pH = 7.4) 1.6711096 
Log P 2.3985863  Molar Refractivity 79.5921 cm3
Polarizability 31.439028 Å3 Polar Surface Area 41.57 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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