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96084-38-7 molecular structure
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4-[(methylamino)methyl]benzoic acid

ChemBase ID: 60216
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
C(=O)(c1ccc(cc1)CNC)O
Canonical SMILES:
CNCc1ccc(cc1)C(=O)O
InChI:
InChI=1S/C9H11NO2/c1-10-6-7-2-4-8(5-3-7)9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
InChIKey:
FWVHRCVITNUYFV-UHFFFAOYSA-N

Cite this record

CBID:60216 http://www.chembase.cn/molecule-60216.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(methylamino)methyl]benzoic acid
IUPAC Traditional name
4-[(methylamino)methyl]benzoic acid
Synonyms
4-[(Methylamino)methyl]benzoic acid
CAS Number
96084-38-7
MDL Number
MFCD08756336
PubChem SID
162025957
PubChem CID
13922254

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13922254 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7679749  H Acceptors
H Donor LogD (pH = 5.5) -1.2886447 
LogD (pH = 7.4) -1.2841263  Log P -1.2830291 
Molar Refractivity 46.5622 cm3 Polarizability 17.855227 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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