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1200-05-1 molecular structure
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2-[4-(aminomethyl)phenyl]acetic acid

ChemBase ID: 180269
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
C(=O)(Cc1ccc(cc1)CN)O
Canonical SMILES:
NCc1ccc(cc1)CC(=O)O
InChI:
InChI=1S/C9H11NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)
InChIKey:
HAAUVXXFRQXTTQ-UHFFFAOYSA-N

Cite this record

CBID:180269 http://www.chembase.cn/molecule-180269.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(aminomethyl)phenyl]acetic acid
IUPAC Traditional name
[4-(aminomethyl)phenyl]acetic acid
Synonyms
4-(aminomethyl)phenylacetic acid
4-AMINOMETHYLPHENYLACETIC ACID
CAS Number
1200-05-1
PubChem SID
164236179
PubChem CID
1514144

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1514144 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2413735  H Acceptors
H Donor LogD (pH = 5.5) -1.5446866 
LogD (pH = 7.4) -1.5288906  Log P -1.5273082 
Molar Refractivity 45.839 cm3 Polarizability 17.881292 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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