기본 정보
- CAS
499-20-7- 표준 SMILES
N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1- InChIKey
NVLTYOJHPBMILU-YOVYLDAJSA-N- 분자식
- C14H17NO7
- 평균 분자량
- 311.29 g/mol
- 단동위원소 질량
- 311.10050188
개요
(S)-4-hydroxymandelonitrile beta-D-glucoside is a beta-D-glucoside consisting of (S)-prunasin carrying a hydroxy substituent at position 4 on the phenyl ring. It is a nitrile, a beta-D-glucoside, a cyanogenic glycoside and a monosaccharide derivative. It is functionally related to a (S)-prunasin.
이름 및 식별자
- 우선 이름
- Dhurrin
- IUPAC
- (2S)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
- 현지명
- 두린
- 영어명
- DHURRIN
- 분자식
- C14H17NO7
- 분자량
- 311.29
이름 및 동의어
Dhurrin499-20-7P5999IY65C(S)-4-Hydroxymandelonitrile beta-D-glucoside(2S)-2-(4-hydroxyphenyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile(2S)-(beta-D-glucopyranosyloxy)(4-hydroxyphenyl)acetonitrileCHEBI:27826DTXSID90198142(alphaS)-alpha-(beta-D-glucopyranosyloxy)-4-hydroxybenzeneacetonitrile(S)-p-Hydroxymandelnitrile-beta-D-glucopyranoside(2S)-2-(4-hydroxyphenyl)-2-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyacetonitrileRefChem:132456
이름 더 보기
두린C05143DHURRIN(RG)CYANOGLUCOSIDEDHURRIN USP/EP/BPDhurrin >=95% (HPLC)Highly unstable in solutionP-HYDROXYMANDELONITRILE-B-D-GLUCOSIDE4-HYDROXYMANDELONITRILE-BETA-D-GLUCOSIDEP-HYDROXYMANDELONITRILE-BETA-D-GLUCOSIDE
DTXCID20120633207-878-6(S)-(beta-D-Glucopyranosyloxy)(4-hydroxyphenyl)acetonitrileC14H17NO7MFCD18632527UNII-P5999IY65CEINECS 207-878-6DHURRIN [MI]
물성
구조 계산 물성
- XLogP
- -0.9
- 극성 표면적
- 143 Ų
- 수소 결합 공여자 수
- 5
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 22
- 형식 전하
- 0
- 복잡도
- 403
실험 및 물리화학적 성질
SpringerMaterials PropertiesChemical shift
물리화학적 성질
- 녹는점
- 200 °C · 200°C (dec.)
- 끓는 점
- 586.7 · 586.7±50.0 °C(Predicted)
- 밀도
- 1.56 · 1.56±0.1 g/cm3(Predicted)
- 저장 조건
- room temp
- 산도 계수 (pKa)
- 9.19 · 9.19±0.26(Predicted)
- 물리적 상태
- powder or crystals
- 색상
- white to light brown
- InChI
- 1S/C14H17NO7/c15-5-9(7-1-3-8(17)4-2-7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-4,9-14,16-20H,6H2/t9-,10-,11-,12+,13-,14-/m1/s1
- InChIKey
- NVLTYOJHPBMILU-YOVYLDAJSA-N
- SMILES
- OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O || OC[C@H]1O[C@@H](O[C@H](C#N)c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
- LogP
- -1.65 · -1.650 (est)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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 41 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Hazard Classes and CategoriesAcute Tox. 4 (100%)
안전 데이터
- wgk
- 3
- risk_code
- 22
- hazard_code
- Xn
- safety_code
- 22-45
- Hazard Classifications
- Acute Tox. 4 Oral
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
응용 분야
용도Dhurrin is a cyanogenic glucoside produced by sorghum and is considered a natural defense compound producing hydrogen cyanide to deter animal herbivores.
공급사42 곳
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
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上海纯优生物科技有限公司15921393123 18302135232 · [email protected]
成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]
成都彼样生物科技有限公司18108052721 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
成都普睿法药物研发有限公司82633860 18982077548 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
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