Cas no 90005-77-9 (4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid)

4,5,6,7-Tetrahydro-1,2-benzoxazole-3-carboxylic acid is a heterocyclic carboxylic acid derivative with a fused oxazole and cyclohexane structure. This compound serves as a versatile intermediate in organic synthesis, particularly in the development of pharmaceuticals and agrochemicals. Its rigid bicyclic framework and functional groups enable selective modifications, making it valuable for constructing complex molecules. The tetrahydrobenzoxazole core offers stability while the carboxylic acid moiety provides a reactive site for further derivatization. Applications include its use in medicinal chemistry for designing bioactive compounds, where its scaffold contributes to enhanced binding affinity and metabolic stability. The compound is typically handled under controlled conditions due to its reactivity.
4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid structure
90005-77-9 structure
Product Name:4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
CAS No:90005-77-9
MF:C8H9NO3
MW:167.161962270737
MDL:MFCD03701438
CID:797875
PubChem ID:820561
Update Time:2025-06-07

4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid Chemical and Physical Properties

Names and Identifiers

    • 4,5,6,7-Tetrahydrobenzo[d]isoxazole-3-carboxylic acid
    • 1,2-Benzisoxazole-3-carboxylicacid, 4,5,6,7-tetrahydro-
    • 4,5,6,7-tetrahydro-1,2-benzisoxazole-3-carboxylic acid
    • 4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid
    • 4,5,6,7-Tetrahydro-benzo[d]isoxazole-3-carboxylic acid
    • 4,5,6,7-Tetrahydro-indoxazen-3-carbonsaeure
    • 4,5,6,7-Tetrahydro-1,2-benzisoxazole-3-carboxylic acid (ACI)
    • DB-027990
    • HMS1687C19
    • J-514040
    • AKOS000310238
    • Z339274856
    • STK349643
    • 4,5,6,7-tetrahydro-benzo[d]isoxazole-3-carboxylic acid, AldrichCPR
    • CS-0070450
    • BBL023731
    • 90005-77-9
    • LCZC2258
    • AP-156/40757331
    • 1,2-benzisoxazole-3-carboxylic acid, 4,5,6,7-tetrahydro-
    • AS-71589
    • MFCD03701438
    • SCHEMBL1809101
    • JKHQSWWAHWCDFB-UHFFFAOYSA-N
    • ALBB-010002
    • H10952
    • SY079268
    • 4,5,6,7-Tetrahydrobenzo[d]isoxazole-3-carboxylicacid
    • VU0494752-1
    • DTXSID60356217
    • 1,2-benzisoxazole-3-carboxylicacid,4,5,6,7-tetrahydro-(7ci,9ci)
    • EN300-49887
    • F2145-0934
    • MDL： MFCD03701438
    • Inchi： 1S/C8H9NO3/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H2,(H,10,11)
    • InChI Key： JKHQSWWAHWCDFB-UHFFFAOYSA-N
    • SMILES： O=C(C1C2CCCCC=2ON=1)O

Computed Properties

  • Exact Mass: 167.05800
  • Monoisotopic Mass: 167.058243149g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Heavy Atom Count: 12
  • Rotatable Bond Count: 1
  • Complexity: 195
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 1.5
  • Topological Polar Surface Area: 63.3?2

Experimental Properties

  • Density: 1.339
  • Boiling Point: 376.1°C at 760 mmHg
  • Flash Point: 181.3°C
  • Refractive Index: 1.56
  • PSA: 63.33000
  • LogP: 1.25160

4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid Security Information

  • HazardClass：IRRITANT

4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid Customs Data

  • HS CODE：2934999090
  • Customs Data：

    China Customs Code:

    2934999090

    Overview:

    2934999090. Other heterocyclic compounds. VAT:17.0%. Tax refund rate:13.0%. Regulatory conditions:nothing. MFN tariff:6.5%. general tariff:20.0%

    Declaration elements:

    Product Name, component content, use to

    Summary:

    2934999090. other heterocyclic compounds. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:20.0%

4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxylic acid Pricemore >>

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