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23082-12-4 molecular structure
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2-[(3,4-dimethylphenyl)formamido]acetic acid

ChemBase ID: 231114
Molecular Formular: C11H13NO3
Molecular Mass: 207.22582
Monoisotopic Mass: 207.08954328
SMILES and InChIs

SMILES:
C(=O)(c1cc(c(cc1)C)C)NCC(=O)O
Canonical SMILES:
OC(=O)CNC(=O)c1ccc(c(c1)C)C
InChI:
InChI=1S/C11H13NO3/c1-7-3-4-9(5-8(7)2)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14)
InChIKey:
ZDHXVMSVUHHHAE-UHFFFAOYSA-N

Cite this record

CBID:231114 http://www.chembase.cn/molecule-231114.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(3,4-dimethylphenyl)formamido]acetic acid
IUPAC Traditional name
[(3,4-dimethylphenyl)formamido]acetic acid
Synonyms
(3,4-Dimethyl-benzoylamino)-acetic acid
CAS Number
23082-12-4
MDL Number
MFCD00191414
PubChem SID
164287024
PubChem CID
152464

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-04701 external link Add to cart Please log in.
Data Source Data ID
PubChem 152464 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8734806  H Acceptors
H Donor LogD (pH = 5.5) -0.07888498 
LogD (pH = 7.4) -1.6747056  Log P 1.5523883 
Molar Refractivity 56.2001 cm3 Polarizability 20.91686 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
160 - 162°C expand Show data source
Hydrophobicity(logP)
1.602 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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