CAS 10344-94-2 p-Nitrophenyl beta-D-glucuronide (HCID 82565)

기본 정보

CAS: 10344-94-2
표준 SMILES: O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QSUILVWOWLUOEU-GOVZDWNOSA-N
분자식: C12H13NO9
평균 분자량: 315.23 g/mol
단동위원소 질량: 315.059031

개요

4-nitrophenyl beta-D-glucuronide is a beta-D-glucosiduronic acid having a 4-nitrophenyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-glucosiduronic acid and a C-nitro compound. It is functionally related to a 4-nitrophenol.

이름 및 식별자

우선 이름: p-Nitrophenyl beta-D-glucuronide
IUPAC: (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxane-2-carboxylic acid
영어명: 4-NITROPHENYL-BETA-D-GLUCURONIDE
분자식: C12H13NO9
분자량: 315.23

이름 및 동의어

10344-94-24-Nitrophenyl beta-D-glucopyranosiduronic acid4-Nitrophenylglucuronidep-nitrophenyl beta-d-glucuronidep-nitrophenylglucuronidepara-nitrophenylglucuronideRefChem:928467233-753-04-Nitrophenyl beta-D-glucuronide4-Nitrophenyl b-D-glucosiduronic acid(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxane-2-carboxylic acidMFCD00036210

이름 더 보기

NPGp-Nitrophenyl-β-D-glucuronidepNPG-1PNP-GlcAGlcA-b-PNPPNP-BETA-D-GLCAp-nitrophenyl B24-Nitrophenyl βSynonym 4-Nitropheny-D-Galactofuranoside

p-Nitrophenyl beta-D-glucopyranosiduronic acid4-Nitrophenyl |A-D-glucuronide4-Nitrophenyl -D-glucuronide(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)tetrahydro-2H-pyran-2-carboxylic acidC12H13NO9p-Nitrophenyl b-D-Glucuronide Sodium Salt60833-84-3EN04823

데이터베이스 식별자

물성

구조 계산 물성

XLogP: -0.2
극성 표면적: 162 Å²
수소 결합 공여자 수: 4
수소 결합 수용자 수: 9
회전 가능 결합 수: 3
무거운 원자 수: 22
형식 전하: 0
복잡도: 417

실험 및 물리화학적 성질

LogP-0.75

물리화학적 성질

녹는점: 93 °C · 93°C
끓는 점: 644.4 · 644.4±55.0 °C(Predicted)
밀도: 1.731 · 1.731±0.06 g/cm3(Predicted)
저장 조건: -20 °C · -20°C
용해도: 2 O: · H2O: 0.1 g/mL, 투명, 희미한 노란색
산도 계수 (pKa): 2.69 · 2.69±0.70(Predicted)
물리적 상태: 액체
색상: 무색투명~연황색
수용성: 250 mg/mL · Water : 250 mg/mL (793.07 mM; Need ultrasonic)
BRN: 1438576 · 1438576
InChI: InChI=1/C12H13NO9/c14-7-8(15)10(11(17)18)22-12(9(7)16)21-6-3-1-5(2-4-6)13(19)20/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12+/s3
InChIKey: QSUILVWOWLUOEU-GOVZDWNOSA-N
SMILES: [C@H]1(OC2C=CC([N+]([O-])=O)=CC=2)[C@H](O)[C@H]([C@H](O)[C@@H](C(=O)O)O1)O |&1:0,11,13,14,16,r|

화학적 성질

안전 및 규제

유해성 정보

Regulatory Information.beta.-D-Glucopyranosiduronic acid, 4-nitrophenyl: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk: 3
HS 번호: 29329990
safety_code: 22-24/25
F 고인화성물질: 10-21
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도4-Nitrophenyl β-D-glucuronide has been used for determining the β-glucuronidase activity in urine samples, β-glucuronidase activity of bacteria in caecum content digesta and bovine liver. It has also been used to study the inhibitory effect of Phyllanthus amarus extracts on β-glucuronidase.

일반 설명Chromogenic substrate for β-glucuronidase (Km = ~0.22 mM).