N-(2-Furoyl)Glycine

HCID 21863CAS 5657-19-2

기본 정보

표준 SMILES: O=C(O)CNC(=O)c1ccco1
InChIKey: KSPQDMRTZZYQLM-UHFFFAOYSA-N
분자식: C7H7NO4
평균 분자량: 169.13 g/mol
단동위원소 질량: 169.0375077

개요

N-(2-furoyl)glycine is a glycine derivative that is the carboxamide obtained by the formal condensation of the amino group of glycine with 2-furoic acid. It has a role as a human metabolite. It is a N-acylglycine and a member of furans. It is functionally related to a 2-furoic acid. It is a conjugate acid of a N-(2-furoyl)glycinate.

이름 및 식별자

우선 이름: N-(2-Furoyl)Glycine
IUPAC: 2-(furan-2-carbonylamino)acetic acid
영어명: N-(2-Furoyl)glycine
분자식: C7H7NO4
분자량: 169.13

이름 및 동의어

N-(2-Furoyl)glycine5657-19-2FuroylglycineGlycine, N-(2-furanylcarbonyl)-2-(furan-2-carbonylamino)acetic acidCHEBI:82912DTXSID50205124RefChem:87232DTXCID501276152-FuroylglycinePyromucuric acidFurfuroylglycine

이름 더 보기

AKOS BBS-00000709n-2-furoyl-glycinN-(2-furoyl)glycinate

N-(2-Furanylcarbonyl)glycineFuroilglicinaFuroilglicina [Italian]2-(Furan-2-carboxamido)acetic acidGLYCINE, N-2-FUROYL-BRN 0142378MFCD00030606(2-Furoylamino)acetic acid

데이터베이스 식별자

CAS: 5657-19-2
PubChem CID: 21863
DTXSID: DTXSID50205124
ChEMBL: CHEMBL456404
ChEBI: CHEBI:82912
UNII: F653J978YY
EC Number: 624-229-6
Nikkaji: J75.723C

물성

구조 계산 물성

XLogP: -0.1
극성 표면적: 79.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 192

실험 및 물리화학적 성질

Solubility31.7 mg/mL

Melting Point163 - 165 °C

Physical DescriptionSolid

Collision Cross Section134.65 Å² [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

물리화학적 성질

녹는점: 163 · 163-165 °C(lit.)
끓는 점: 466 · 466.0±25.0 °C(Predicted)
밀도: 1.367 · 1.367±0.06 g/cm3(Predicted)
저장 조건: -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 3.66 · 3.66±0.10(Predicted)
색상: 흰색에서 황백색까지
생물학적 소스: synthetic
수용성: 21.55 mg/mL · >21.55 mg/mL in Water with ultrasonic;
안정성: 흡습성
주요 응용: 펩타이드 합성
InChI: 1S/C7H7NO4/c9-6(10)4-8-7(11)5-2-1-3-12-5/h1-3H,4H2,(H,8,11)(H,9,10)
InChIKey: KSPQDMRTZZYQLM-UHFFFAOYSA-N
SMILES: OC(=O)CNC(=O)c1ccco1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 2
rtecs: MC0555300
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsCytoplasm

응용 분야 · 1건

용도2-Furoylglycine is an intermediate used to prepare non-nucleoside inhibitors of HCV NS5b RNA polymerase. It is also used in the synthesis of benzimidazolylazabicyclooctylethylpiperidines as Ccr5 antagonists for the treatment of HIV infection.

공급사24 곳

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

MedBio脉铂医药021-69568360 18916172912 · [email protected]

天津希恩思生化科技有限公司400 638 7771 · [email protected]

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