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100929-90-6 molecular structure
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1-(2-aminoacetyl)-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide hydrochloride

ChemBase ID: 133889
Molecular Formular: C18H22ClN3O3
Molecular Mass: 363.83858
Monoisotopic Mass: 363.13496926
SMILES and InChIs

SMILES:
COc1cc(cc2c1cccc2)NC(=O)C1CCCN1C(=O)CN.Cl
Canonical SMILES:
NCC(=O)N1CCCC1C(=O)Nc1cc(OC)c2c(c1)cccc2.Cl
InChI:
InChI=1S/C18H21N3O3.ClH/c1-24-16-10-13(9-12-5-2-3-6-14(12)16)20-18(23)15-7-4-8-21(15)17(22)11-19;/h2-3,5-6,9-10,15H,4,7-8,11,19H2,1H3,(H,20,23);1H
InChIKey:
IYLMARVOIYCGET-UHFFFAOYSA-N

Cite this record

CBID:133889 http://www.chembase.cn/molecule-133889.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-aminoacetyl)-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide hydrochloride
IUPAC Traditional name
1-(2-aminoacetyl)-N-(4-methoxynaphthalen-2-yl)pyrrolidine-2-carboxamide hydrochloride
Synonyms
Gly-Pro 4-methoxy-β-naphthylamide hydrochloride
CAS Number
100929-90-6
MDL Number
MFCD00058033
PubChem SID
24895365
162228166
PubChem CID
16219455

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
G9262 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219455 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.869413  H Acceptors
H Donor LogD (pH = 5.5) -1.3999438 
LogD (pH = 7.4) 0.28761077  Log P 0.8547784 
Molar Refractivity 92.1806 cm3 Polarizability 36.442245 Å3
Polar Surface Area 84.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Apperance
white to off-white powder expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
40 expand Show data source
Safety Statements
22-36 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H351 expand Show data source
GHS Precautionary statements
P281 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - G9262 external link
Substrates
Substrate for dipeptidyl aminopeptidase IV

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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