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89059-06-3 molecular structure
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3-(1H-pyrrol-1-yl)propanoic acid

ChemBase ID: 17774
Molecular Formular: C7H9NO2
Molecular Mass: 139.15186
Monoisotopic Mass: 139.06332853
SMILES and InChIs

SMILES:
n1(CCC(=O)O)cccc1
Canonical SMILES:
OC(=O)CCn1cccc1
InChI:
InChI=1S/C7H9NO2/c9-7(10)3-6-8-4-1-2-5-8/h1-2,4-5H,3,6H2,(H,9,10)
InChIKey:
RZJWSGHNRLPGHP-UHFFFAOYSA-N

Cite this record

CBID:17774 http://www.chembase.cn/molecule-17774.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(1H-pyrrol-1-yl)propanoic acid
IUPAC Traditional name
3-(pyrrol-1-yl)propanoic acid
Synonyms
3-Pyrrol-1-yl-propionic acid
3-(1H-pyrrol-1-yl)propanoic acid
1H-Pyrrole-1-propanoic acid
3-Pyrrolyl-1-yl-propionic acid
N-(2-Carboxyethyl)pyrrole
N-Pyrrolylpropanoic acid
1H-Pyrrole-1-propionic acid
1H-吡咯-1-丙酸
3-吡咯基-1-基-丙酸
N-(2-羧乙基)吡咯
N-吡咯基丙酸
吡咯-1-丙酸
CAS Number
89059-06-3
MDL Number
MFCD03844729
PubChem SID
160981081
PubChem CID
297621

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.7446938  H Acceptors
H Donor LogD (pH = 5.5) 0.1669407 
LogD (pH = 7.4) -1.6100001  Log P 0.99180204 
Molar Refractivity 36.4975 cm3 Polarizability 14.09166 Å3
Polar Surface Area 42.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
59-64 °C expand Show data source
62 - 64°C expand Show data source
Hydrophobicity(logP)
0.823 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C7H9NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 687545 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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