2-(4-Chlorobenzyl)propanoic Acid - CAS 1012-17-5
Catalog: |
BB069925 |
Product Name: |
2-(4-Chlorobenzyl)propanoic Acid |
CAS: |
1012-17-5 |
Synonyms: |
2-Methyl-3-(4-chlorophenyl)propionic Acid; 3-(4-Chlorophenyl)-2-methylpropanoic Acid; 3-(4-Chlorophenyl)-2-methylpropionic Acid; 4-Chloro-α-methylbenzenepropanoic Acid |
IUPAC Name: | 3-(4-chlorophenyl)-2-methylpropanoic acid |
Description: | 2-(4-Chlorobenzyl)propanoic Acid can be used to inhibit Rho-associated protein kinase to treat diseases. |
Molecular Weight: | 198.65 |
Molecular Formula: | C10H11O2Cl |
Canonical SMILES: | CC(CC1=CC=C(C=C1)Cl)C(=O)O |
InChI: | InChI=1S/C10H11ClO2/c1-7(10(12)13)6-8-2-4-9(11)5-3-8/h2-5,7H,6H2,1H3,(H,12,13) |
InChI Key: | DFLJNMPGPGFGBR-UHFFFAOYSA-N |
References: | Aicher, T.D., et.al. PCT Int. Appl., 331, (2016). |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 174 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 198.0447573 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 198.0447573 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 37.3Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.2 |
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