1,1-Cyclopropanedicarboxylic acid

HCID 69017CAS 598-10-7
Substructure searchFind similar structures

Basic information

Standard SMILES
O=C(O)C1(C(=O)O)CC1
InChIKey
FDKLLWKMYAMLIF-UHFFFAOYSA-N
Molecular formula
C5H6O4
Average molar mass
130.1 g/mol
Monoisotopic mass
130.02660867

Names & identifiers

Preferred name
1,1-Cyclopropanedicarboxylic acid
IUPAC
cyclopropane-1,1-dicarboxylic acid
English name
1,1-Cyclopropanedicarboxylic acid
Molecular formula
C5H6O4
Molecular weight
130.1

Names & synonyms

598-10-71,1-Cyclopropanedicarboxylic acid1,1-CyclopropanedicarboxylateT2P6A98UKVDTXSID20208526CPrDCARefChem:906580DTXCID70131017209-917-2Cyclopropane-1,1-dicarboxylic acidMFCD00013727NSC626865
Show more names
RARECHEM AL BO 0836Cabozantinib Impurity 721,1-DicarboxycyclopropaneCyclopropan-1,1-dicarbonsureCYCLOPROPANE-1,1-DICARBOXYLICCycloprpopane-1,1-Dicarboxylic1-Cyclopropanedicarboxylic acid
Vinaconic acidcyclopropane-1,1-dicarboxylicacidCyclopropanedicarboxylic acid1-Carboxycyclopropanecarboxylic Acid; Ethylenemalonic Acid; NSC 626865;Cyclopropane, 3Vinyl-malonic acid9TYEthylenemalonic acid

Database identifiers

CAS
598-10-7
PubChem CID
69017
DTXSID
DTXSID20208526
ChEMBL
CHEMBL1993862
UNII
T2P6A98UKV
EC Number
209-917-2
Nikkaji
J6.789J

Properties

Computed structural properties

XLogP
-0.2
Topological polar surface area
74.6 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
4
Rotatable bonds
2
Heavy atoms
9

Experimental & physicochemical properties

SpringerMaterials PropertiesCrystal structure

Physicochemical properties

Melting point
134 · 134-136 °C(lit.)
Boiling point
200.75 °C · 200.75°C (rough estimate)
Density
1.3985 · 1.3985 (rough estimate)
refractive index
1.58 · 1.5800 (estimate)
storage temp.
Sealed in dry,Room Temperature
solubility
1 g/10 · methanol: soluble1g/10 mL, clear, colorless

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (98.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 6 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1A (98.1%)

Safety data

PPE
Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk
3
ridadr
UN 3261 8/PG 2
hs_code
29172090
risk_code
36/37/38-34
Signal word
Danger

Chemistry & industry

Applications · 3 items

Uses1,1-Cyclopropanedicarboxylic acid, is used as an inhibitor of 1-aminocyclopropane-1-carboxylic acid oxidase, was quantitated in Lycopersicum esculentum by HPLC-electrospray tandem mass spectrometry. Crystal and molecular structure of cyclopropane-1,1-dicarboxylic acid has been reported. Cyclopropane-1,1-dicarboxylic acid was used in the preparation of new heterocyclic derivatives of cyclopropane dicarboxylic acid containing thiadiazole and 1,2,4-triazole moieties. It was also used to prepare spiro-cyclopropyl metallocycles. It can also be used as a building block for the synthesis of a series of cyclopropanecarboxamides, having antifungal activity.

Uses1,1-Cyclopropanedicarboxylic acid is used to prepare spiro-cyclopropyl metallocycles.1

General DescriptionCyclopropane-1,1-dicarboxylic acid is a dicarboxylic acid. Cyclopropane-1,1-dicarboxylic acid, an inhibitor of 1-aminocyclopropane-1-carboxylic acid oxidase, was quantitated in Lycopersicum esculentum by HPLC-electrospray tandem mass spectrometry. Crystal and molecular structure of cyclopropane-1,1-dicarboxylic acid has been reported.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
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梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]

Related reactions

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