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954238-81-4 molecular structure
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tert-butyl N-(2-amino-3-chlorophenyl)carbamate

ChemBase ID: 70743
Molecular Formular: C11H15ClN2O2
Molecular Mass: 242.702
Monoisotopic Mass: 242.08220541
SMILES and InChIs

SMILES:
C(=O)(Nc1c(c(ccc1)Cl)N)OC(C)(C)C
Canonical SMILES:
O=C(Nc1cccc(c1N)Cl)OC(C)(C)C
InChI:
InChI=1S/C11H15ClN2O2/c1-11(2,3)16-10(15)14-8-6-4-5-7(12)9(8)13/h4-6H,13H2,1-3H3,(H,14,15)
InChIKey:
FLSCKYWYOFQHEO-UHFFFAOYSA-N

Cite this record

CBID:70743 http://www.chembase.cn/molecule-70743.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(2-amino-3-chlorophenyl)carbamate
IUPAC Traditional name
tert-butyl N-(2-amino-3-chlorophenyl)carbamate
Synonyms
tert-Butyl (2-amino-3-chlorophenyl)carbamate
(2-Amino-3-chloro-phenyl)-carbamic acid tert-butyl ester
CAS Number
954238-81-4
MDL Number
MFCD09701242
PubChem SID
162036456
PubChem CID
56965772

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.851518  H Acceptors
H Donor LogD (pH = 5.5) 2.659247 
LogD (pH = 7.4) 2.6593232  Log P 2.6593256 
Molar Refractivity 65.8554 cm3 Polarizability 24.46735 Å3
Polar Surface Area 64.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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