| CAS Number: 163684-52-4 2-(6-hydroxy-7-methylbenzofuran-3-yl)acetic acid |
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| General Information | ||||||
| Product Number: 163684524
CAS Registry Number: 163684-52-4
Name:
3-Benzofuranacetic acid, 6-hydroxy-7-methyl-
(6-Hydroxy-7-methylbenzo[b]furan-3-yl)acetic acid; (6-Hydroxy-7-methylbenzofuran-3-yl)acetic acid
Chemical Formula: C11H10O4
Exact Mass: 206.06
Molecular Weight: 206.19
m/z: 206.06 (100.0%), 207.06 (12.2%), 208.06 (1.5%)
Elemental Analysis: C, 64.07; H, 4.89; O, 31.04
InChI: InChI=1S/C38H45Cl2N5O7/c1-38(2,3)44-36(50)30-16-9-17-45(30)37(51)33(48)28(18-23-10-5-4-6-11-23)43-35(49)29(21-31(41)46)42-32(47)22-52-34(24-12-7-14-26(39)19-24)25-13-8-15-27(40)20-25/h4-8,10-15,19-20,28-30,33-34,48H,9,16-18,21-22H2,1-3H3,(H2,41,46)(H,42,47)(H,43,49)(H,44,50)/t28-,29-,30-,33-/m0/s1
InChIKey: PQEXYHYKVLEQDW-ZGDGUDBWSA-N
Canonical SMILES : CC(C)(C)NC(=O)C1CCCN1C(=O)C(C(CC2=CC=CC=C2)NC(=O)C(CC(=O)N)NC(=O)COC(C3=CC(=CC=C3)Cl)C4=CC(=CC=C4)Cl)O
Isomeric SMILES: CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)COC(C3=CC(=CC=C3)Cl)C4=CC(=CC=C4)Cl)O
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Specification |
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98% |
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| References | ||||||
PCT Int. Appl. (2013), WO 2013125732 A1 20130829. PCT Int. Appl. (2012), WO 2012072691 A1 20120607. |
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