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71653-80-0 molecular structure
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(2R,3S)-2,3-diphenyl-1-(propan-2-yl)aziridine

ChemBase ID: 151817
Molecular Formular: C17H19N
Molecular Mass: 237.33946
Monoisotopic Mass: 237.15174961
SMILES and InChIs

SMILES:
CC(C)N1[C@@H]([C@@H]1c1ccccc1)c1ccccc1
Canonical SMILES:
CC(N1[C@H]([C@H]1c1ccccc1)c1ccccc1)C
InChI:
InChI=1S/C17H19N/c1-13(2)18-16(14-9-5-3-6-10-14)17(18)15-11-7-4-8-12-15/h3-13,16-17H,1-2H3/t16-,17+,18?
InChIKey:
QZCSIAPWHFXTLJ-JWTNVVGKSA-N

Cite this record

CBID:151817 http://www.chembase.cn/molecule-151817.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S)-2,3-diphenyl-1-(propan-2-yl)aziridine
IUPAC Traditional name
(2S,3R)-1-isopropyl-2,3-diphenylaziridine
Synonyms
cis-1-Isopropyl-2,3-diphenylaziridine
顺式-1-异丙基-2,3-二苯基氮丙啶
CAS Number
71653-80-0
MDL Number
MFCD00274266
PubChem SID
162245963
24868674
PubChem CID
12038393

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
452041 external link Add to cart Please log in.
Data Source Data ID
PubChem 12038393 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6528447  LogD (pH = 7.4) 4.338618 
Log P 4.360508  Molar Refractivity 75.7521 cm3
Polarizability 30.0327 Å3 Polar Surface Area 3.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
48-50 °C(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
97% expand Show data source
Contains
1-3% sodium hydroxide as inhibitor expand Show data source
Empirical Formula (Hill Notation)
C17H19N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 452041 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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