4-Aminobenzoic acid hydrazide (HCID 21450)

개요

4-aminobenzohydrazide is an aminobenzoic acid. It has a role as an EC 1.11.2.2 (myeloperoxidase) inhibitor.

이름 및 식별자

우선 이름: 4-Aminobenzoic acid hydrazide
IUPAC: 4-aminobenzohydrazide
영어명: 4-Aminobenzohydrazide
분자식: C7H9N3O
분자량: 151.17

이름 및 동의어

5351-17-74-Aminobenzhydrazide4-Aminobenzoic acid hydrazideAminostimilp-Aminobenzoic acid hydrazidepara-AminobenzhydrazideDTXSID302017204-aminobenzoic acid-hydrazideRefChem:97833DTXCID60124211226-324-44-Aminobenzohydrazide

이름 더 보기

4-POBN4NPhCON2WLN: ZNUYQR DZambenhydrazideTIMTEC-BB SBB007555N,4-Diaminobenzamide

Amben hydrazidep-Aminobenzhydrazide4-Aminobenzoylhydrazinep-Aminobenzoyl hydrazideBenzoic acid, 4-amino-, hydrazidep-Aminobenzoic hydrazidep-Aminobenzoylhydrazine4-Aminobenzoic hydrazide

데이터베이스 식별자

CAS: 5351-17-7
PubChem CID: 21450
DTXSID: DTXSID30201720
ChEMBL: CHEMBL2170241
ChEBI: CHEBI:233355
EC Number: 226-324-4
Nikkaji: J20.610E

물성

구조 계산 물성

XLogP: -0.7
극성 표면적: 81.1 Å²
수소 결합 공여자 수: 3
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 141

실험 및 물리화학적 성질

LogP-0.75

물리화학적 성질

녹는점: 225 · 225-227 °C (lit.)
끓는 점: 273.17 °C · 273.17°C (rough estimate)
밀도: 1.21 · 1.2100 (rough estimate)
굴절률: 1.586 · 1.5860 (estimate)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 10 mg/ml; · DMF: 10 mg/ml; DMSO: 14 mg/ml; DMSO:PBS(pH7.2) (1:1): 0.5 mg/ml
산도 계수 (pKa): 13.05 · 13.05±0.10(Predicted)
물리적 상태: 결정 또는 분말
색상: 흰색 또는 베이지
수용성: DMSO(10mg/ml), 묽은 산 및 물(부분적으로 혼화성)에 용해됩니다.
BRN: 639053 · 639053
InChI: 1S/C7H9N3O/c8-6-3-1-5(2-4-6)7(11)10-9/h1-4H,8-9H2,(H,10,11)
InChIKey: WPBZMCGPFHZRHJ-UHFFFAOYSA-N
SMILES: NNC(=O)c1ccc(N)cc1
NIST: 4 · Benzoic acid, 4-amino-, hydrazide(5351-17-7)

화학적 성질

White or beige crystals or powder

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 44 reports by companies from 4 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: 3
rtecs: DG2580000
HS 번호: 29280000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

개요4-Aminobenzoic acid hydrazide (4-ABAH) is an irreversible inhibitor of myeloperoxidase (MPO; IC50 = 0.3 μM). It reduces the production of hypochlorous acid (HOCl) induced by opsonized zymosan or phorbol 12-myristate 13-acetate (PMA; ) in isolated human neutrophils with IC50 values of 16 and 2.2 μM, respectively. 4-ABAH inhibits PMA-induced formation of neutrophil extracellular traps (NETs) in the same cells. It reduces infarct volume and the severity of neurological deficits, as well as increases survival, in a mouse model of cerebral ischemia induced by transient middle cerebral artery occlusion (MCAO) when administered at a dose of 40 mg/kg twice per day.

용도4-Aminobenzhydrazide has an important role in the peroxidation activity of MPO. It is also used in enzyme preparations and in cell cultures.