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61876-75-3 molecular structure
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(2S)-2-amino-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)pentanamide hydrochloride

ChemBase ID: 133649
Molecular Formular: C17H24ClN5O2
Molecular Mass: 365.85776
Monoisotopic Mass: 365.16185271
SMILES and InChIs

SMILES:
COc1cc(cc2c1cccc2)NC(=O)[C@H](CCCNC(=N)N)N.Cl
Canonical SMILES:
COc1cc(NC(=O)[C@H](CCCNC(=N)N)N)cc2c1cccc2.Cl
InChI:
InChI=1S/C17H23N5O2.ClH/c1-24-15-10-12(9-11-5-2-3-6-13(11)15)22-16(23)14(18)7-4-8-21-17(19)20;/h2-3,5-6,9-10,14H,4,7-8,18H2,1H3,(H,22,23)(H4,19,20,21);1H/t14-;/m0./s1
InChIKey:
GWYLBAGMRDLTBD-UQKRIMTDSA-N

Cite this record

CBID:133649 http://www.chembase.cn/molecule-133649.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)pentanamide hydrochloride
IUPAC Traditional name
(2S)-2-amino-5-carbamimidamido-N-(4-methoxynaphthalen-2-yl)pentanamide hydrochloride
Synonyms
L-Arginine 4-methoxy-β-naphthylamide hydrochloride
CAS Number
61876-75-3
MDL Number
MFCD00058039
PubChem SID
24891034
162227926
PubChem CID
16218936

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A5907 external link Add to cart Please log in.
Data Source Data ID
PubChem 16218936 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.967682  H Acceptors
H Donor LogD (pH = 5.5) -3.950411 
LogD (pH = 7.4) -2.2553766  Log P 0.4122818 
Molar Refractivity 105.1138 cm3 Polarizability 37.12218 Å3
Polar Surface Area 126.25 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
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

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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