Boc-(4-aminomethyl) benzoic acid - CAS 33233-67-9
Catalog: |
BB021620 |
Product Name: |
Boc-(4-aminomethyl) benzoic acid |
CAS: |
33233-67-9 |
Synonyms: |
Boc-4-Amb-OH; 4-(Boc-aminomethyl)benzoic acid; 4-[(tert-Butoxycarbonylamino)methyl]benzoic acid |
IUPAC Name: | 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid |
Description: | Boc-(4-aminomethyl) benzoic acid (CAS# 33233-67-9) is the Boc protected form of 4-(Aminomethyl)benzoic Acid (A615230) and is used as a reagent in the synthesis of indoleamide derivatives as EP2 antagonists with high selectivity. 4-(Boc-aminomethyl)benzoic Acid is also used as a reagent in the synthesis of aminopyridine-derived amides as nicotinamide phosphoribosyltransferase inhibitors. |
Molecular Weight: | 251.27 |
Molecular Formula: | C13H17NO4 |
Canonical SMILES: | CC(C)(C)OC(=O)NCC1=CC=C(C=C1)C(=O)O |
InChI: | InChI=1S/C13H17NO4/c1-13(2,3)18-12(17)14-8-9-4-6-10(7-5-9)11(15)16/h4-7H,8H2,1-3H3,(H,14,17)(H,15,16) |
InChI Key: | LNKHBRDWRIIROP-UHFFFAOYSA-N |
Boiling Point: | 427.8 ℃ at 760 mmHg |
Melting Point: | 160-166 ℃ |
Purity: | ≥ 98 % (HPLC) |
Density: | 1.178 g/cm3 |
Appearance: | White powder |
Storage: | Store at 2-8 ℃ |
MDL: | MFCD00228182 |
LogP: | 2.80040 |
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 |
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PMID | Publication Date | Title | Journal |
18205157 | 20080101 | Covalent tethering of organic functionality to the surface of glassy carbon electrodes by using electrochemical and solid-phase synthesis methodologies | Chemistry (Weinheim an der Bergstrasse, Germany) |
Complexity: | 301 |
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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