Methyl 2-(4-methylphenylsulfonamido)acetate

HCID 562880

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기본 정보

CAS: 2645-02-5
표준 SMILES: COC(=O)CNS(=O)(=O)c1ccc(C)cc1
InChIKey: GYQBPYXMRNEAKZ-UHFFFAOYSA-N
분자식: C10H13NO4S
평균 분자량: 243.28 g/mol
단동위원소 질량: 243.0565289

이름 및 식별자

우선 이름: Methyl 2-(4-methylphenylsulfonamido)acetate
IUPAC: methyl 2-[(4-methylphenyl)sulfonylamino]acetate
영어명: Methyl 2-(4-methylphenylsulfonamido)acetate
분자식: C10H13NO4S
분자량: 243.28

이름 및 동의어

2645-02-5Methyl 2-(4-methylphenylsulfonamido)acetateDTXSID50340246RefChem:353865DTXCID70291327Tos-Gly-OmeMethyl tosylglycinateGlycine, N-[(4-methylphenyl)sulfonyl]-, methyl estermethyl N-[(4-methylphenyl)sulfonyl]glycinatemethyl 2-[(4-methylphenyl)sulfonylamino]acetateMFCD00558890methyl 2-(4-methylbenzenesulfonamido)acetate

이름 더 보기

T0514-7020AlkalamideTsNHCH2COOCH3methyltosylglycinateRoxadustat Impurity 26isopropyl 2-acetyl-4-phenoxybenzoateN-(Toluene-4-sulfonyl)glycine methyl esterN-(Toluene-4-sulphonyl)glycine methyl ester

N-(p-Toluenesulfonyl)glycine Methyl Ester(TOLUENE-4-SULFONYLAMINO)-ACETIC ACID METHYL ESTERMethyl2-(4-methylphenylsulfonamido)acetateCHEMBL1569191methyl 2-[(4-methylbenzene)sulfonamido]acetateTs-Gly-OMemethyl 2-(4-methylbenzenN-tosylglycine methyl ester

데이터베이스 식별자

CAS: 2645-02-5
PubChem CID: 562880
DTXSID: DTXSID50340246
ChEMBL: CHEMBL1569191
Nikkaji: J432.336J

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 80.9 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 5
무거운 원자 수: 16
형식 전하: 0
복잡도: 325

물리화학적 성질

녹는점: 89 · 89-91°C
끓는 점: 372.5 · 372.5±52.0 °C(Predicted)
밀도: 1.261 · 1.261
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 9.09 · 9.09±0.50(Predicted)
색상: 흰색에서 황백색까지
InChI: InChI=1S/C10H13NO4S/c1-8-3-5-9(6-4-8)16(13,14)11-7-10(12)15-2/h3-6,11H,7H2,1-2H3
InChIKey: GYQBPYXMRNEAKZ-UHFFFAOYSA-N
SMILES: C(OC)(=O)CNS(C1=CC=C(C)C=C1)(=O)=O