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22901-69-5 molecular structure
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5-amino-2-(carboxymethyl)benzoic acid

ChemBase ID: 802790
Molecular Formular: C9H9NO4
Molecular Mass: 195.17206
Monoisotopic Mass: 195.05315777
SMILES and InChIs

SMILES:
c1(C(=O)O)c(ccc(c1)N)CC(=O)O
Canonical SMILES:
OC(=O)Cc1ccc(cc1C(=O)O)N
InChI:
InChI=1S/C9H9NO4/c10-6-2-1-5(3-8(11)12)7(4-6)9(13)14/h1-2,4H,3,10H2,(H,11,12)(H,13,14)
InChIKey:
SPHCOCASDAOIQW-UHFFFAOYSA-N

Cite this record

CBID:802790 http://www.chembase.cn/molecule-802790.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-amino-2-(carboxymethyl)benzoic acid
IUPAC Traditional name
5-amino-2-(carboxymethyl)benzoic acid
Synonyms
5-AMINO-2-(CARBOXYMETHYL)BENZOIC ACID
CAS Number
22901-69-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O19339 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O19339 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7164955  H Acceptors
H Donor LogD (pH = 5.5) -2.2722635 
LogD (pH = 7.4) -5.5452714  Log P -0.21851967 
Molar Refractivity 49.3222 cm3 Polarizability 18.093264 Å3
Polar Surface Area 100.62 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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