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885270-81-5 molecular structure
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tert-butyl N-(2-amino-4-methylphenyl)carbamate

ChemBase ID: 812416
Molecular Formular: C12H18N2O2
Molecular Mass: 222.28352
Monoisotopic Mass: 222.13682783
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)c1c(cc(cc1)C)N
Canonical SMILES:
O=C(OC(C)(C)C)Nc1ccc(cc1N)C
InChI:
InChI=1S/C12H18N2O2/c1-8-5-6-10(9(13)7-8)14-11(15)16-12(2,3)4/h5-7H,13H2,1-4H3,(H,14,15)
InChIKey:
XNPUCPSCDSDLKP-UHFFFAOYSA-N

Cite this record

CBID:812416 http://www.chembase.cn/molecule-812416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(2-amino-4-methylphenyl)carbamate
IUPAC Traditional name
tert-butyl N-(2-amino-4-methylphenyl)carbamate
Synonyms
(2-AMINO-4-METHYL-PHENYL)-CARBAMIC ACID TERT-BUTYL ESTER
CAS Number
885270-81-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O32521 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O32521 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.149777  H Acceptors
H Donor LogD (pH = 5.5) 2.5656633 
LogD (pH = 7.4) 2.5686634  Log P 2.5687025 
Molar Refractivity 66.0918 cm3 Polarizability 24.327856 Å3
Polar Surface Area 64.35 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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