5-Methyl-3-phenylisoxazole-4-carboxylic acid

HCID 14343
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Basic information

CAS
1136-45-4
Standard SMILES
Cc1onc(-c2ccccc2)c1C(=O)O
InChIKey
PENHKTNQUJMHIR-UHFFFAOYSA-N
Molecular formula
C11H9NO3
Average molar mass
203.19 g/mol
Monoisotopic mass
203.05824315

Overview

has anti-tumor, antiviral, hypoglycemic, antifungal and anti-HIV activities; structure in first source

Names & identifiers

Preferred name
5-Methyl-3-phenylisoxazole-4-carboxylic acid
IUPAC
5-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid
English name
5-Methyl-3-phenylisoxazole-4-carboxylic acid
Molecular formula
C11H9NO3
Molecular weight
203.19

Names & synonyms

1136-45-45-Methyl-3-phenylisoxazole-4-carboxylic acid4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl-ZL8HD4RP5BNSC-76870DTXSID3061556RefChem:103145DTXCID5033331214-497-95-methyl-3-phenyl-1,2-oxazole-4-carboxylic acid5-Methyl-3-phenyl-4-isoxazolecarboxylic acidMFCD00003153
Show more names
PMI-acidAKOS BBS-00003754RARECHEM AL BE 0514TIMTEC-BB SBB010075Oxacillin Impurity 8Oxacillin Impurity 16Oxacillin Sodium Impurity COxacillin Related Compound COxacillin USP Related Compound C3-PHENYL-5-METHYL-4-ISOXAZOLICACID
3-Phenyl-5-methylisoxazole-4-carboxylic acid5-Methyl-3-phenyl-isoxazole-4-carboxylic acid3-Phenyl-5-methylisoxazol-4-carbonsaeureISOXAZOLE-4-CARBOXYLIC ACID, 5-METHYL-3-PHENYL-5-methyl-3-phenylisoxazole-4-carboxylicacid5-methyl-3-phenylisoxazole-4-carboxlic acidUPCMLD00X1136-45-4:002Pmic acid

Database identifiers

CAS
1136-45-4
PubChem CID
14343
DTXSID
DTXSID3061556
UNII
ZL8HD4RP5B
EC Number
214-497-9
Nikkaji
J41.512J

Properties

Computed structural properties

XLogP
2
Topological polar surface area
63.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
2
Heavy atoms
15

Physicochemical properties

Melting point
192 · 192-194 °C(lit.)
Boiling point
341.49 °C · 341.49°C (rough estimate)
Density
1.2621 · 1.2621 (rough estimate)
refractive index
1.495 · 1.4950 (estimate)
storage temp.
Keep in dark place,Sealed in dry,Room Temperature
solubility
DMSO (Slightly), Methanol (Very Slightly)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE
Eyeshields, Gloves, type N95 (US)
wgk
3
tsca
TSCA listed
rtecs
NY2750000
hs_code
2934990002
risk_code
22

Chemistry & industry

Uses & manufacturing

General Manufacturing Information4-Isoxazolecarboxylic acid, 5-methyl-3-phenyl-: ACTIVE

Applications

Uses5-Methyl-3-phenylisoxazole-4-carboxylic acid was used in preparation of intermediates for the synthesis of penicillin. It was used for acylation during solid support synthesis of the isoxazolopyridone derivatives.

Upstream & downstream products

Suppliers100 total

湖北万得化工有限公司15377098680 15377098680 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Changzhou Jiuwu Chemical co., Ltd.+86-0519-85121086 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]

Related reactions

51 records
New reaction record

Compound notes

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