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615-50-9 molecular structure
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2-methylbenzene-1,4-diamine sulfate

ChemBase ID: 797391
Molecular Formular: C7H10N2O4S--
Molecular Mass: 218.2303
Monoisotopic Mass: 218.03612781
SMILES and InChIs

SMILES:
S(=O)(=O)([O-])[O-].c1(c(cc(cc1)N)C)N
Canonical SMILES:
[O-]S(=O)(=O)[O-].Nc1ccc(c(c1)C)N
InChI:
InChI=1S/C7H10N2.H2O4S/c1-5-4-6(8)2-3-7(5)9;1-5(2,3)4/h2-4H,8-9H2,1H3;(H2,1,2,3,4)/p-2
InChIKey:
KZTWOUOZKZQDMN-UHFFFAOYSA-L

Cite this record

CBID:797391 http://www.chembase.cn/molecule-797391.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylbenzene-1,4-diamine sulfate
IUPAC Traditional name
2,5-diaminotoluene sulfate
Synonyms
2-Methylbenzene-1,4-diaMine sulfate
CAS Number
615-50-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O7203 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O7203 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.20563631  LogD (pH = 7.4) 0.77559495 
Log P 0.8288153  Molar Refractivity 40.5 cm3
Polarizability 14.38005 Å3 Polar Surface Area 52.04 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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