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62778-12-5 molecular structure
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1-N,1-N-dimethylbenzene-1,4-diamine; oxalic acid

ChemBase ID: 180148
Molecular Formular: C10H14N2O4
Molecular Mass: 226.22916
Monoisotopic Mass: 226.09535694
SMILES and InChIs

SMILES:
C(=O)(C(=O)O)O.c1(N(C)C)ccc(N)cc1
Canonical SMILES:
CN(c1ccc(cc1)N)C.OC(=O)C(=O)O
InChI:
InChI=1S/C8H12N2.C2H2O4/c1-10(2)8-5-3-7(9)4-6-8;3-1(4)2(5)6/h3-6H,9H2,1-2H3;(H,3,4)(H,5,6)
InChIKey:
KBIWNQVZKHSHTI-UHFFFAOYSA-N

Cite this record

CBID:180148 http://www.chembase.cn/molecule-180148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-N,1-N-dimethylbenzene-1,4-diamine; oxalic acid
IUPAC Traditional name
dimethyl-p-phenylenediamine; oxalic acid
Synonyms
N,N-Dimethyl-1,4-phenylenediamine oxalate
CAS Number
62778-12-5
PubChem SID
164236058
PubChem CID
90565

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Chemik CHB85544 external link Add to cart
PubChem 90565 external link
Data Source Data ID Price
Chemik
CHB85544 external link Add to cart Please log in.
Data Source Data ID
PubChem 90565 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.047667995  LogD (pH = 7.4) 1.1568817 
Log P 1.2523637  Molar Refractivity 45.187 cm3
Polarizability 16.303928 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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