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1173022-36-0 molecular structure
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2-(4-aminophenyl)(1-13C)acetic acid

ChemBase ID: 135141
Molecular Formular: C8H9NO2
Molecular Mass: 152.15521484
Monoisotopic Mass: 152.06668337
SMILES and InChIs

SMILES:
c1cc(ccc1C[13C](=O)O)N
Canonical SMILES:
O[13C](=O)Cc1ccc(cc1)N
InChI:
InChI=1S/C8H9NO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5,9H2,(H,10,11)/i8+1
InChIKey:
CSEWAUGPAQPMDC-VJJZLTLGSA-N

Cite this record

CBID:135141 http://www.chembase.cn/molecule-135141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-aminophenyl)(1-13C)acetic acid
IUPAC Traditional name
(4-aminophenyl)(13C)acetic acid
Synonyms
2-(4-Aminophenyl)acetic acid-1-13C
2-(4-氨基苯基)乙酸-1-13C
CAS Number
1173022-36-0
MDL Number
MFCD04118143
PubChem SID
162229416
PubChem CID
66995528

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
603856 external link Add to cart Please log in.
Data Source Data ID
PubChem 66995528 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3917966  H Acceptors
H Donor LogD (pH = 5.5) -0.31137174 
LogD (pH = 7.4) -1.8528342  Log P -0.115898915 
Molar Refractivity 42.066 cm3 Polarizability 15.668244 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
201 °C(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 152.16 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13CC7H9NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 603856 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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