1-(1,3-Benzodioxol-5-yl)cyclopropanecarboxylic Acid - CAS 862574-89-8
Catalog: |
BB037872 |
Product Name: |
1-(1,3-Benzodioxol-5-yl)cyclopropanecarboxylic Acid |
CAS: |
862574-89-8 |
Synonyms: |
1-(1,3-benzodioxol-5-yl)-1-cyclopropanecarboxylic acid; 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid |
IUPAC Name: | 1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid |
Description: | Used as a reagent in the preparation of N-pyridinyl carboxamide derivatives as modulators of ATP-binding CASsette transporters. |
Molecular Weight: | 206.19 |
Molecular Formula: | C11H10O4 |
Canonical SMILES: | C1CC1(C2=CC3=C(C=C2)OCO3)C(=O)O |
InChI: | InChI=1S/C11H10O4/c12-10(13)11(3-4-11)7-1-2-8-9(5-7)15-6-14-8/h1-2,5H,3-4,6H2,(H,12,13) |
InChI Key: | NZZVDTIYQUASAT-UHFFFAOYSA-N |
MDL: | MFCD09907922 |
LogP: | 1.53150 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-2020109141-A1 | Amino acid compounds and methods of use | 20181008 |
TW-202028179-A | Amino acid compounds and methods of use | 20181008 |
CN-113195053-A | Amino acid compounds and methods of use | 20181008 |
KR-20210101205-A | Amino Acid Compounds and Methods of Use | 20181008 |
AU-2018211529-A1 | N-{[2-(piperidin-1-yl)phenyl](phenyl)methyl}-2-(3-oxo-3,4-dihydro-2H-1,4-benzoxa zin-7-yl)acetamide derivatives and related compounds as ROR-gamma modulators for treating autoimmune diseases | 20170127 |
Complexity: | 284 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 206.05790880 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 206.05790880 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 55.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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