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22038-87-5 molecular structure
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(1R)-1-(4-nitrophenyl)ethan-1-amine

ChemBase ID: 173920
Molecular Formular: C8H10N2O2
Molecular Mass: 166.1772
Monoisotopic Mass: 166.07422757
SMILES and InChIs

SMILES:
c1c(ccc(c1)[C@H](N)C)[N+](=O)[O-]
Canonical SMILES:
C[C@H](c1ccc(cc1)[N+](=O)[O-])N
InChI:
InChI=1S/C8H10N2O2/c1-6(9)7-2-4-8(5-3-7)10(11)12/h2-6H,9H2,1H3/t6-/m1/s1
InChIKey:
RAEVOBPXEHVUFY-ZCFIWIBFSA-N

Cite this record

CBID:173920 http://www.chembase.cn/molecule-173920.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-(4-nitrophenyl)ethan-1-amine
IUPAC Traditional name
(1R)-1-(4-nitrophenyl)ethanamine
Synonyms
(αR)-α-Methyl-4-nitrobenzenemethanamine
(R)-(+)-α-Methyl-p-nitrobenzylamine
(+)-1-(4-Nitrophenyl)ethylamine
(1R)-1-(4-Nitrophenyl)ethanamine
(1R)-1-(4-Nitrophenyl)ethylamine
(R)-1-(4-Nitrophenyl)ethylamine
(R)-4-Nitro-α-methylbenzenemethanamine
(R)-α-(4-Nitrophenyl)ethylamine
(R)-α-Methyl-4-nitrobenzylamine
R-(+)-α-Methyl-p-nitrobenzylamine
R-(+)-α-Methyl-4-nitrobenzylamine
(1R)-1-(4-nitrophenyl)ethan-1-amine
CAS Number
22038-87-5
MDL Number
MFCD00137389
PubChem SID
164229830
PubChem CID
1268056

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1268056 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5325971  LogD (pH = 7.4) -0.5955855 
Log P 1.4555734  Molar Refractivity 46.2749 cm3
Polarizability 17.394548 Å3 Polar Surface Area 71.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.146 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M320410 external link
R-(+)-α-Methyl-4-nitrobenzylamine is used in the synthesis of Tamsulosin (T006351).

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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