CAS 16652-76-9 O-benzyl-L-valine toluene-p-sulphonate (HCID 11567066)

기본 정보

CAS: 16652-76-9
표준 SMILES: CC(C)[C@H](N)C(=O)OCc1ccccc1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: QWUQVUDPBXFOKF-MERQFXBCSA-N
분자식: C19H25NO5S
평균 분자량: 379.5 g/mol
단동위원소 질량: 379.1453439

이름 및 식별자

우선 이름: O-benzyl-L-valine toluene-p-sulphonate
IUPAC: benzyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acid
영어명: L-Valine benzyl ester 4-toluenesulfonate
분자식: C19H25NO5S
분자량: 379.47

이름 및 동의어

O-Benzyl-L-valine toluene-p-sulphonateEINECS 240-702-6EC 240-702-6RefChem:855201L-Valine, phenylmethyl ester, 4-methylbenzenesulfonate (1:1)240-702-616652-76-9H-Val-OBzl.TosOHH-VAL-OBZL P-TOSYLATEL-Valine benzyl ester 4-toluenesulfonateMFCD00038908Val-OBzl TosOH

이름 더 보기

VAL-OBZL.TOSH-VAL-OBZL TOSH-VAL-OBZL·TOSL-Val-OBzl·TosH-L-Val-OBzl*TosL-Val-OBzl·TosOHH-VAL-OBZL TOS-OHL-Valine benzyl este

L-Valine benzyl ester tosylatebenzyl (2S)-2-amino-3-methylbutanoate;4-methylbenzenesulfonic acidL-Valine, phenylmethyl ester, 4-methylbenzenesulfonateAKOS015924222DS-138544-methylbenzenesulfonate;[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]azaniumL-Valine benZyl ester p-toluenesulfonate (H-L-Val-OBZl.Tos)L-Valine Benzyl Ester P-Toluenesulfonate

데이터베이스 식별자

CAS: 16652-76-9
PubChem CID: 11567066
DTXSID: DTXSID10937212
EC Number: 240-702-6

물성

구조 계산 물성

극성 표면적: 115 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 6
무거운 원자 수: 26
형식 전하: 0
복잡도: 404

물리화학적 성질

녹는점: 160 · 160-162 °C
끓는 점: 160 · 160-162°C
인화점: 160 · 160-162°C
저장 조건: -20 °C · Inert atmosphere,Store in freezer, under -20°C
용해도: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
물리적 상태: 가루
BRN: 3643436 · 3643436
주요 응용: 펩타이드 합성
InChI: InChI=1/C12H17NO2.C7H8O3S/c1-9(2)11(13)12(14)15-8-10-6-4-3-5-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h3-7,9,11H,8,13H2,1-2H3;2-5H,1H3,(H,8,9,10)/t11-;/s3
InChIKey: QWUQVUDPBXFOKF-XAAIUDFWNA-N
SMILES: C1(=CC=CC=C1)COC([C@@H](N)C(C)C)=O.C1(S(=O)(=O)O)C=CC(C)=CC=1 |&1:9,r|

화학적 성질

Crystalline

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.