Glucaric Acid

HCID 33037CAS 25525-21-7

기본 정보

표준 SMILES: O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: DSLZVSRJTYRBFB-LLEIAEIESA-N
분자식: C6H10O8
평균 분자량: 210.14 g/mol
단동위원소 질량: 210.03756728

개요

D-glucaric acid is the D-enantiomer of glucaric acid. It has a role as an antineoplastic agent. It is a conjugate acid of a D-glucarate(1-). It is an enantiomer of a L-glucaric acid.

이름 및 식별자

우선 이름: Glucaric Acid
IUPAC: (2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
영어명: D-Glucaric acid
분자식: C6H10O8
분자량: 210.14

이름 및 동의어

GLUCARIC ACIDGlucosaccharic acid(2S,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid25525-21-7QLZ991V4A2DTXSID501340165Acid, SaccharicD Glucaric AcidL Gularic AcidD Saccharic AcidLevo Gularic AcidRefChem:663092

이름 더 보기

CALCIUM D-SACCHARATEGlucarateSACCARIC ACIDD-SACCHARIC ACID CALCIUM SALTD-glucaricaciSACCHARIC ACID CAD-CALCIUM SACCHARATED-Glucosaccharicacid

GlyTouCan:G37845XBCHEBI:17301DTXCID201769580G37845XB201-768-1D-glucaric acidSaccharic acid87-73-0

데이터베이스 식별자

CAS: 25525-21-7、5793-89-5、87-73-0
PubChem CID: 33037
DTXSID: DTXSID501340165
ChEMBL: CHEMBL1794737
ChEBI: CHEBI:16002
UNII: QLZ991V4A2
EC Number: 201-768-1、611-592-0
Nikkaji: J9.318A

물성

구조 계산 물성

XLogP: -2.5
극성 표면적: 156 Å²
수소 결합 공여자 수: 6
수소 결합 수용자 수: 8
회전 가능 결합 수: 5
무거운 원자 수: 14
형식 전하: 0
복잡도: 202

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117]

CosmeticsHair conditioning

Solubility912 mg/mL

Physical DescriptionSolid

Collision Cross Section · 3건

148.8 Å² [M+K]+ [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

130.92 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

135.7 Å² [M-H]- [CCS Type: DT; Method: stepped-field]

물리화학적 성질

녹는점: 125 · 125-126°
끓는 점: 269.65 °C · 269.65°C (rough estimate)
밀도: 1.5274 · 1.5274 (rough estimate)
굴절률: 1.58 · 1.5800 (estimate)
저장 조건: 2 · Sealed in dry,2-8°C
용해도: Easily soluble (water, ethanol)
물리적 상태: Solid
산도 계수 (pKa): 2.99 · 2.99±0.35(Predicted)
색상: White to off-white
화장품 원료 기능: 헤어 컨디셔닝
InChI: InChI=1S/C6H10O8/c7-1(3(9)5(11)12)2(8)4(10)6(13)14/h1-4,7-10H,(H,11,12)(H,13,14)/t1-,2-,3-,4+/m0/s1
InChIKey: DSLZVSRJTYRBFB-LLEIAEIESA-N
SMILES: C(O)(=O)[C@@H]([C@H]([C@@H]([C@@H](C(O)=O)O)O)O)O

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 2.6% (1 of 39) of reports.

Warning

H315 (97.4%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

유해성 정보

EPA Safer ChemicalChemical: D-Glucaric acid

Hazard Classes and Categories · 2건

Skin Irrit. 2 (97.4%)

Flam. Sol. 2 (100%)

안전 데이터

wgk: 3
기존화학 물질: KE-17639

화학 및 산업

약리 정보

Tissue LocationsLiver

Cellular LocationsMitochondria

용도 및 제조

Use Classification · 3건

EPA Safer Chemical Functional Use Classes -> Processing Aids and Additives

Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern

Cosmetics -> Hair conditioning

응용 분야

개요Saccharic acid, also called glucaric acid, is a chemical compound with the formulaC6H10O8. It is derived by oxidizing a sugar such as glucose with nitric acid. The salts of saccharic acid are called saccharates.

용도Pharmaceutic aid (stabilizer).

상·하류 제품 정보

하류 제품

공급사50 곳

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]

武汉英诺医药科技有限公司+86-027-59232304 15387063101 · [email protected]

广州朗欧生物科技有限公司15876533741 · [email protected]

成都彼样生物科技有限公司18108052721 · [email protected]

추가 설명

정의ChEBI: D-glucaric acid is the D-enantiomer of glucaric acid. It has a role as an antineoplastic agent. It is a conjugate acid of a D-glucarate(1-). It is an enantiomer of a L-glucaric acid.