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86244-33-9 molecular structure
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5-(2-amino-1-chloropropyl)-2-methoxybenzene-1-sulfonamide hydrochloride

ChemBase ID: 164390
Molecular Formular: C10H16Cl2N2O3S
Molecular Mass: 315.21664
Monoisotopic Mass: 314.02586874
SMILES and InChIs

SMILES:
c1(c(ccc(c1)C(Cl)C(C)N)OC)S(=O)(=O)N.Cl
Canonical SMILES:
COc1ccc(cc1S(=O)(=O)N)C(C(N)C)Cl.Cl
InChI:
InChI=1S/C10H15ClN2O3S.ClH/c1-6(12)10(11)7-3-4-8(16-2)9(5-7)17(13,14)15;/h3-6,10H,12H2,1-2H3,(H2,13,14,15);1H
InChIKey:
YDMHMKZYNOPCJR-UHFFFAOYSA-N

Cite this record

CBID:164390 http://www.chembase.cn/molecule-164390.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-amino-1-chloropropyl)-2-methoxybenzene-1-sulfonamide hydrochloride
IUPAC Traditional name
5-(2-amino-1-chloropropyl)-2-methoxybenzenesulfonamide hydrochloride
Synonyms
5-(2-Amino-1-chloropropyl)-2-methoxy-benzenesulfonamide Hydrochloride
3-Chloro-3-(4'-methoxy-3'-sulfonamidophenyl)-2-propylamine, Hydrochloride
CAS Number
86244-33-9
PubChem SID
162258525
PubChem CID
46783687

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC C368790 external link Add to cart
PubChem 46783687 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 46783687 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.704722  H Acceptors
H Donor LogD (pH = 5.5) -2.1754308 
LogD (pH = 7.4) -0.7710869  Log P 0.38035735 
Molar Refractivity 66.5848 cm3 Polarizability 27.065008 Å3
Polar Surface Area 95.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
MSDS Link
Download expand Show data source
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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