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72071-75-1 molecular structure
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3-amino-3-(2H-1,3-benzodioxol-5-yl)propanoic acid

ChemBase ID: 16834
Molecular Formular: C10H11NO4
Molecular Mass: 209.19864
Monoisotopic Mass: 209.06880784
SMILES and InChIs

SMILES:
C(C(=O)O)C(c1cc2c(OCO2)cc1)N
Canonical SMILES:
OC(=O)CC(c1ccc2c(c1)OCO2)N
InChI:
InChI=1S/C10H11NO4/c11-7(4-10(12)13)6-1-2-8-9(3-6)15-5-14-8/h1-3,7H,4-5,11H2,(H,12,13)
InChIKey:
DJWMFJZOSZPAHI-UHFFFAOYSA-N

Cite this record

CBID:16834 http://www.chembase.cn/molecule-16834.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-(2H-1,3-benzodioxol-5-yl)propanoic acid
IUPAC Traditional name
3-amino-3-(2H-1,3-benzodioxol-5-yl)propanoic acid
Synonyms
3-Amino-3-(1,3-benzodioxol-5-yl)propanoic acid
3-amino-3-(benzo[d][1,3]dioxol-5-yl)propanoic acid
3-AMINO-3-BENZO[1,3]DIOXOL-5-YL-PROPIONIC ACID
CAS Number
72071-75-1
129042-60-0
MDL Number
MFCD00736965
PubChem SID
160980141
PubChem CID
2764288

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1253514  H Acceptors
H Donor LogD (pH = 5.5) -1.7670765 
LogD (pH = 7.4) -1.7673732  Log P -1.7660887 
Molar Refractivity 50.7525 cm3 Polarizability 20.408916 Å3
Polar Surface Area 81.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
213 - 214 °C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
98% expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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