2,4-디메틸-1,3-옥사졸-5-카르복실산

Dimethyl-1,3-oxazole-5-carboxylic acid

HCID 1132979CAS 2510-37-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1nc(C)c(C(=O)O)o1
InChIKey: JLSFKHJNJFXGAB-UHFFFAOYSA-N
분자식: C6H7NO3
평균 분자량: 141.12 g/mol
단동위원소 질량: 141.04259309

이름 및 식별자

우선 이름: Dimethyl-1,3-oxazole-5-carboxylic acid
IUPAC: 2,4-dimethyl-1,3-oxazole-5-carboxylic acid
현지명: 2,4-디메틸-1,3-옥사졸-5-카르복실산
영어명: 2,4-dimethyl-1,3-oxazole-5-carboxylic acid
분자식: C6H7NO3
분자량: 141.12

이름 및 동의어

dimethyl-1,3-oxazole-5-carboxylic acidRefChem:588437813-279-62510-37-42,4-dimethyloxazole-5-carboxylic acid2,4-dimethyl-1,3-oxazole-5-carboxylic acid2,4-Dimethyl-oxazole-5-carboxylic acid5-Oxazolecarboxylic acid, 2,4-dimethyl-MFCD060110902,4-dimethyl-5-oxazolecarboxylic acidDTXSID303606442,4-dimethyloxazole-5-carboxylicacid

이름 더 보기

2,4-디메틸-1,3-옥사졸-5-카르복실산EOS-61011AKOS A0602-0416OTAVA-BB 7118560799UKRORGSYN-BB BBV-1566222,4-DIMETHYL-OXAZOLE-5-CARBOXYLICACID（WS200105）2,4-dimethyl-1,3-oxazole-5-carboxylic acid(SALTDATA: FREE)

AS-19590SY192463EN300-93519Z3354424702,4-Dimethyl-1,3-oxazole-5-carboxylic Acid; 2,4-Dimethyloxazole-5-carboxylic Acid; 5-Carboxy-2,4-dimethyloxazoleA50952,4-DimSCHEMBL286999

데이터베이스 식별자

CAS: 2510-37-4
PubChem CID: 1132979
DTXSID: DTXSID30360644
EC Number: 813-279-6

물성

구조 계산 물성

XLogP: 1
극성 표면적: 63.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 148

물리화학적 성질

녹는점: 247 °C · 247 °C (decomp)
끓는 점: 278.5 · 278.5±20.0 °C(Predicted)
밀도: 1.276 · 1.276±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨, 가열)
물리적 상태: 고체
산도 계수 (pKa): 3.62 · 3.62±0.10(Predicted)
색상: 미색부터 페일 베이지까지
InChI: InChI=1S/C6H7NO3/c1-3-5(6(8)9)10-4(2)7-3/h1-2H3,(H,8,9)
InChIKey: JLSFKHJNJFXGAB-UHFFFAOYSA-N
SMILES: O1C(C(O)=O)=C(C)N=C1C

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)；Acute Tox. 4 (33.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (66.7%)；Acute Tox. 4 (33.3%)；STOT SE 3 (100%)

안전 데이터

HS 번호: 2934999090
위험 등급: IRRITANT

화학 및 산업

응용 분야

용도2,4-Dimethyl-5-oxazolecarboxylic Acid is a useful synthetic intermediate. It is used as a reagent to synthesize human phosphodiesterases (PDE) 5 inhibitor sildenafil analogs as trypanosomal PDE inhibitors.