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312300-45-1 molecular structure
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tert-butyl N-(5-amino-2-methoxyphenyl)carbamate

ChemBase ID: 256858
Molecular Formular: C12H18N2O3
Molecular Mass: 238.28292
Monoisotopic Mass: 238.13174245
SMILES and InChIs

SMILES:
C(=O)(Nc1cc(N)ccc1OC)OC(C)(C)C
Canonical SMILES:
COc1ccc(cc1NC(=O)OC(C)(C)C)N
InChI:
InChI=1S/C12H18N2O3/c1-12(2,3)17-11(15)14-9-7-8(13)5-6-10(9)16-4/h5-7H,13H2,1-4H3,(H,14,15)
InChIKey:
AVVCSVAHHQOYFE-UHFFFAOYSA-N

Cite this record

CBID:256858 http://www.chembase.cn/molecule-256858.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-(5-amino-2-methoxyphenyl)carbamate
IUPAC Traditional name
tert-butyl N-(5-amino-2-methoxyphenyl)carbamate
Synonyms
tert-butyl N-(5-amino-2-methoxyphenyl)carbamate
CAS Number
312300-45-1
MDL Number
MFCD08059242
PubChem SID
164312768
PubChem CID
22344747

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-37129 external link Add to cart Please log in.
Data Source Data ID
PubChem 22344747 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.218512  H Acceptors
H Donor LogD (pH = 5.5) 1.8411318 
LogD (pH = 7.4) 1.8968443  Log P 1.8976097 
Molar Refractivity 67.5138 cm3 Polarizability 25.096931 Å3
Polar Surface Area 73.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
108 - 110°C expand Show data source
Hydrophobicity(logP)
1.712 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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