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54598-78-6 molecular structure
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{amino[(2-carboxy-2-chloroethyl)sulfanyl]methylidene}azanium chloride

ChemBase ID: 160222
Molecular Formular: C4H8Cl2N2O2S
Molecular Mass: 219.08952
Monoisotopic Mass: 217.96835387
SMILES and InChIs

SMILES:
NC(=[NH2+])SCC(Cl)C(=O)O.[Cl-]
Canonical SMILES:
OC(=O)C(CSC(=[NH2+])N)Cl.[Cl-]
InChI:
InChI=1S/C4H7ClN2O2S.ClH/c5-2(3(8)9)1-10-4(6)7;/h2H,1H2,(H3,6,7)(H,8,9);1H
InChIKey:
WHSGRJMDFWVKSS-UHFFFAOYSA-N

Cite this record

CBID:160222 http://www.chembase.cn/molecule-160222.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{amino[(2-carboxy-2-chloroethyl)sulfanyl]methylidene}azanium chloride
IUPAC Traditional name
{amino[(2-carboxy-2-chloroethyl)sulfanyl]methylidene}azanium chloride
Synonyms
3-[(Aminoiminomethyl)thio]-2-chloro-propanoic Acid Hydrochloride
CAS Number
54598-78-6
PubChem SID
162254357
PubChem CID
71313287

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A611820 external link Add to cart
PubChem 71313287 external link
Data Source Data ID Price
TRC
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Data Source Data ID
PubChem 71313287 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6193144  H Acceptors
H Donor LogD (pH = 5.5) -1.1414337 
LogD (pH = 7.4) -1.1370649  Log P -1.1369835 
Molar Refractivity 51.1557 cm3 Polarizability 15.876707 Å3
Polar Surface Area 88.91 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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