4-[(4,6-Dimethylpyrimidin-2-yl)amino]benzoic Acid - CAS 81261-97-4
Catalog: |
BB066605 |
Product Name: |
4-[(4,6-Dimethylpyrimidin-2-yl)amino]benzoic Acid |
CAS: |
81261-97-4 |
Synonyms: |
4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid; n-(4,6-dimethylpyrimidin-2-yl)-4-aminobenzoic acid; Benzoic acid,4-[(4,6-dimethyl-2-pyrimidinyl)amino]-; 4-((4,6-dimethylpyrimidin-2-yl)amino)benzoic acid; 4-(4,6-Dimethyl-pyrimidin-2-ylamino)-benzoic acid |
IUPAC Name: | 4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid |
Description: | 4-[(4,6-Dimethylpyrimidin-2-yl)amino]benzoic Acid is a useful research chemical used in the preparation of N-arylheterocycles as MCH antagonists. |
Molecular Weight: | 243.26 |
Molecular Formula: | C13H13N3O2 |
Canonical SMILES: | CC1=CC(=NC(=N1)NC2=CC=C(C=C2)C(=O)O)C |
InChI: | InChI=1S/C13H13N3O2/c1-8-7-9(2)15-13(14-8)16-11-5-3-10(4-6-11)12(17)18/h3-7H,1-2H3,(H,17,18)(H,14,15,16) |
InChI Key: | YVQYEHFOENIYSU-UHFFFAOYSA-N |
References: | Schwink, L., et al. PCT Int. Appl. WO 2004072025, 390, (2004). |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Complexity: | 280 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 243.100776666 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 243.100776666 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 75.1Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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