3-(Methoxycarbonyl)bicyclo[1.1.1]pentane-1-carboxylic Acid - CAS 83249-10-9
Catalog: |
BB036991 |
Product Name: |
3-(Methoxycarbonyl)bicyclo[1.1.1]pentane-1-carboxylic Acid |
CAS: |
83249-10-9 |
Synonyms: |
3-methoxycarbonyl-1-bicyclo[1.1.1]pentanecarboxylic acid; 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid |
IUPAC Name: | 3-methoxycarbonylbicyclo[1.1.1]pentane-1-carboxylic acid |
Description: | 3-(Methoxycarbonyl)bicyclo[1.1.1]pentane-1-carboxylic Acid (CAS# 83249-10-9) is a COVID19-related research product. |
Molecular Weight: | 170.16 |
Molecular Formula: | C8H10O4 |
Canonical SMILES: | COC(=O)C12CC(C1)(C2)C(=O)O |
InChI: | InChI=1S/C8H10O4/c1-12-6(11)8-2-7(3-8,4-8)5(9)10/h2-4H2,1H3,(H,9,10) |
InChI Key: | UJZHYIMESNWEQA-UHFFFAOYSA-N |
Appearance: | White to off-white powder or solid |
MDL: | MFCD20638314 |
LogP: | -0.92040 |
GHS Hazard Statement: | H302 (60%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021208963-A1 | Bcl-2 inhibitor | 20200415 |
CN-111217834-A | Nitroxide derivatives of ROCK kinase inhibitors | 20200221 |
AU-2020403705-A1 | Nitroxide derivative of rock kinase inhibitor | 20200221 |
EP-3901156-A1 | Nitrooxyderivative of rock kinase inhibitor | 20200221 |
WO-2021164351-A1 | Nitrooxyderivative of rock kinase inhibitor | 20200221 |
Complexity: | 249 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 170.05790880 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 170.05790880 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 63.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.1 |
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