Home > Compound List > Compound details
4702-13-0 molecular structure
click picture or here to close

2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid

ChemBase ID: 33076
Molecular Formular: C10H7NO4
Molecular Mass: 205.16688
Monoisotopic Mass: 205.03750771
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1=O)cccc2)CC(=O)O
Canonical SMILES:
OC(=O)CN1C(=O)c2c(C1=O)cccc2
InChI:
InChI=1S/C10H7NO4/c12-8(13)5-11-9(14)6-3-1-2-4-7(6)10(11)15/h1-4H,5H2,(H,12,13)
InChIKey:
WQINSVOOIJDOLJ-UHFFFAOYSA-N

Cite this record

CBID:33076 http://www.chembase.cn/molecule-33076.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid
IUPAC Traditional name
(1,3-dioxoisoindol-2-yl)acetic acid
Synonyms
1,3-Dihydro-1,3-dioxo-2h-isoindole-2-aceticacid
N-Phthaloylglycine
1,3-Dioxo-2-isoindolineacetic acid
Phthalimidoacetic acid
N-Phthaloylglycine
N-Phthaloylglycine
(1,3-Dioxoisoindolin-2-yl)acetic acid
N-(Carboxymethyl)phthalimide
2-(Carboxymethyl)-1,3-dioxoisoindoline
(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)acetic acid 98%
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetic acid
(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-acetic acid
1,3-二氧-2-异吲哚啉乙酸
邻苯二甲酰甘氨酸
N-邻苯二甲酰甘氨酸
N-酞酰甘氨酸
CAS Number
4702-13-0
EC Number
225-177-3
MDL Number
MFCD00005900
Beilstein Number
184174
PubChem SID
24898488
24887506
160996383
PubChem CID
20825

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.9864202  H Acceptors
H Donor LogD (pH = 5.5) -2.0798545 
LogD (pH = 7.4) -3.0810993  Log P 0.3950824 
Molar Refractivity 50.2961 cm3 Polarizability 18.4634 Å3
Polar Surface Area 74.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
193-196 °C expand Show data source
193-196 °C(lit.) expand Show data source
193-196°C expand Show data source
194-198°C expand Show data source
Partition Coefficient
0.576 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
NR3439000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (T) expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
puriss. expand Show data source
Ignition Residue
≤0.05% expand Show data source
Empirical Formula (Hill Notation)
C10H7NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - P40506 external link
Packaging
25, 100 g in poly bottle
Sigma Aldrich - 79850 external link
Other Notes
Protected glycine. The acid chloride is employed in (2+2) ketene-imine-cycloadditions1

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Starting material for chiral azetidinone synthesis: Org. Synth. Coll., 9, 13 (1998).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle