CAS 39793-31-2 4H-thieno(3,2-b)pyrrole-5-carboxylic acid (HCID 4961254)

기본 정보

CAS: 39793-31-2
표준 SMILES: O=C(O)c1cc2sccc2[nH]1
InChIKey: PMHDSACGRKBACK-UHFFFAOYSA-N
분자식: C7H5NO2S
평균 분자량: 167.19 g/mol
단동위원소 질량: 167.00409958

이름 및 식별자

우선 이름: 4H-thieno(3,2-b)pyrrole-5-carboxylic acid
IUPAC: 4H-thieno[3,2-b]pyrrole-5-carboxylic acid
현지명: 4H-티에노[3,2-B]피롤-5-카르복실산
영어명: 4H-Thieno[3,2-b]pyrrole-5-carboxylic acid
분자식: C7H5NO2S
분자량: 167.19

이름 및 동의어

4H-thieno[3,2-b]pyrrole-5-carboxylic acid39793-31-2DTXSID604068874h-thieno(3,2-b)pyrrole-5-carboxylic acidRefChem:100708DTXCID10357739803-727-9DAO-IN-2MFCD07368542D-Amino acid oxidase inhibitor4h-Thieno[3,2-B]pyrole-5-Carboxylic AcidSCHEMBL335632

이름 더 보기

4H-티에노[3,2-B]피롤-5-카르복실산79793-31-2AKOS BB-9991CHEMBRDG-BB 4012315Thieno[2,3-b]pyrrole-5-carboxylic acid4-Thieno[3,2-b]pyrrole-5-carboxylic acid4H-Thieno[3,2-b]pyrrol-5-carboxylic acid4H-thieno[2,3-d]pyrrole-5-carboxylic acid

CHEMBL507614BDBM50260725STK894042AKOS0002652684WL4H-Thieno[3,2-b]pyrrole-5-carboxylicacidorb30302895-Carboxy-thieno[3,2-b]pyrrol

데이터베이스 식별자

CAS: 39793-31-2
PubChem CID: 4961254
DTXSID: DTXSID60406887
ChEMBL: CHEMBL507614
EC Number: 803-727-9

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 81.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 185

물리화학적 성질

녹는점: 180 °C · 180 °C
끓는 점: 437.4 · 437.4±25.0 °C(Predicted)
밀도: 1.609 · 1.609
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; DMSO:PBS (pH 7.2) (1:2): 0.3 mg/ml; Ethanol: 2 mg/ml
물리적 상태: 베이지 솔리드
산도 계수 (pKa): 4.36 · 4.36±0.30(Predicted)
색상: Light brown to gray
InChI: InChI=1S/C7H5NO2S/c9-7(10)5-3-6-4(8-5)1-2-11-6/h1-3,8H,(H,9,10)
InChIKey: PMHDSACGRKBACK-UHFFFAOYSA-N
SMILES: N1C(C(O)=O)=CC2SC=CC1=2

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

안전 데이터

wgk: 3
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 22-26-36/37/39
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

일반 설명A cell-permeable thienopyrrole compound that potently inhibits the cellular activity of transfected D-amino acid oxidase (DAO/DAAO/DAMOX/OXDA) in CHO cells (IC50 against human and rat DAO = 145 and 114 nM, respectively), while exhibiting no activity towards D-aspartate oxidase (DDO; IC50 >5 μM), P450 enzymes CYP3A4/2D6/3C9 (IC50 >10 μM), and a panel of over 150 other enzymes, receptors, and ion channels. Although in vivo treatment of Compound 8 (200 mg/kg, i.p.) is shown to effectively inhibit DAO activity in rat brain and kidney (by 96% and 80%, respectively), the resulting D-serine concentration increase in the periphery and central nervous system appears to be far from sufficient to produce adequate antipsychotic and cognitive enhancing effects.