2-(Boc-aminomethyl)benzoic acid - CAS 669713-61-5
Catalog: |
BB033153 |
Product Name: |
2-(Boc-aminomethyl)benzoic acid |
CAS: |
669713-61-5 |
Synonyms: |
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid |
IUPAC Name: | 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid |
Description: | 2-(Boc-aminomethyl)benzoic acid (CAS# 669713-61-5) is a reagent used in the synthesis of amixicile scaffolds I inhibitor against Clostridium difficile. |
Molecular Weight: | 251.28 |
Molecular Formula: | C13H17NO4 |
Canonical SMILES: | CC(C)(C)OC(=O)NCC1=CC=CC=C1C(=O)O |
InChI: | InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-8-9-6-4-5-7-10(9)11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16) |
InChI Key: | FAZMFLNCRFKVDW-UHFFFAOYSA-N |
Appearance: | White powder |
MDL: | MFCD10565780 |
LogP: | 2.42660 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-104341395-A | Novel pyrrole derivatives, method for the production thereof and pharmaceutical compositions containing same | 20130723 |
CN-104341395-B | New azole compounds, their preparation method and the pharmaceutical composition containing them | 20130723 |
CN-106674196-A | Pyrrole compounds, method of preparing same and pharmaceutical compositions containing them | 20130723 |
CN-106674201-A | Pyrrole compounds, method of preparing same and pharmaceutical compositions containing the compounds | 20130723 |
US-2012232052-A1 | Aryl carboxamide derivatives as ttx-s blockers | 20091116 |
Complexity: | 309 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 251.11575802 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 251.11575802 |
Rotatable Bond Count: | 5 |
Topological Polar Surface Area: | 75.6 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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