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875798-38-2 molecular structure
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tert-butyl N-[2-(4-amino-1H-imidazol-1-yl)ethyl]carbamate

ChemBase ID: 813886
Molecular Formular: C10H18N4O2
Molecular Mass: 226.27552
Monoisotopic Mass: 226.14297584
SMILES and InChIs

SMILES:
N(C(=O)OC(C)(C)C)CCn1cnc(c1)N
Canonical SMILES:
O=C(OC(C)(C)C)NCCn1cnc(c1)N
InChI:
InChI=1S/C10H18N4O2/c1-10(2,3)16-9(15)12-4-5-14-6-8(11)13-7-14/h6-7H,4-5,11H2,1-3H3,(H,12,15)
InChIKey:
VEUWSFXWSOZMGI-UHFFFAOYSA-N

Cite this record

CBID:813886 http://www.chembase.cn/molecule-813886.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-[2-(4-amino-1H-imidazol-1-yl)ethyl]carbamate
IUPAC Traditional name
tert-butyl N-[2-(4-aminoimidazol-1-yl)ethyl]carbamate
Synonyms
tert-butyl 2-(4-amino-1H-imidazol-1-yl)ethylcarbamate
CAS Number
875798-38-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35994 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O35994 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.880013  H Acceptors
H Donor LogD (pH = 5.5) -0.3640459 
LogD (pH = 7.4) 0.45195422  Log P 0.539097 
Molar Refractivity 61.7462 cm3 Polarizability 23.11752 Å3
Polar Surface Area 82.17 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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