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14205-46-0 molecular structure
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propan-2-yl 3-aminobut-2-enoate

ChemBase ID: 798027
Molecular Formular: C7H13NO2
Molecular Mass: 143.18362
Monoisotopic Mass: 143.09462866
SMILES and InChIs

SMILES:
C(=O)(C=C(C)N)OC(C)C
Canonical SMILES:
CC(OC(=O)C=C(N)C)C
InChI:
InChI=1S/C7H13NO2/c1-5(2)10-7(9)4-6(3)8/h4-5H,8H2,1-3H3
InChIKey:
YCKAGGHNUHZKCL-UHFFFAOYSA-N

Cite this record

CBID:798027 http://www.chembase.cn/molecule-798027.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propan-2-yl 3-aminobut-2-enoate
IUPAC Traditional name
isopropyl 3-aminobut-2-enoate
Synonyms
3-Amino-but-2-enoic acid isopropyl ester
CAS Number
14205-46-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10263 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10263 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.936476  H Acceptors
H Donor LogD (pH = 5.5) 0.53030366 
LogD (pH = 7.4) 0.53030366  Log P 0.53030366 
Molar Refractivity 40.6822 cm3 Polarizability 15.291478 Å3
Polar Surface Area 52.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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