2-아미노-6-클로로-9H-퓨린-9-아세트산

2-Amino-6-chloro-9H-purine-9-acetic acid

HCID 4192833CAS 149376-70-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Nc1nc(Cl)c2ncn(CC(=O)O)c2n1
InChIKey: LRZBBTTUKFVUMZ-UHFFFAOYSA-N
분자식: C7H6ClN5O2
평균 분자량: 227.61 g/mol
단동위원소 질량: 227.02100211

이름 및 식별자

우선 이름: 2-Amino-6-chloro-9H-purine-9-acetic acid
IUPAC: 2-(2-amino-6-chloropurin-9-yl)acetic acid
현지명: 2-아미노-6-클로로-9H-퓨린-9-아세트산
영어명: 2-Amino-6-chloro-9H-purine-9-acetic acid
분자식: C7H6ClN5O2
분자량: 227.61

이름 및 동의어

149376-70-52-Amino-6-chloro-9H-purine-9-acetic acidDTXSID60400628RefChem:255807DTXCID60351484623-716-02-(2-amino-6-chloro-9H-purin-9-yl)acetic acid2-(2-amino-6-chloropurin-9-yl)acetic acid9H-Purine-9-acetic acid, 2-amino-6-chloro-MFCD013213502-Amino-6-Chloro-9-Carboxymethylpurine2-(2-amino-6-chloro-purin-9-yl)acetic Acid

이름 더 보기

2-아미노-6-클로로-9H-퓨린-9-아세트산TIMTEC-BB SBB003303(2-amino-6-chloropurin-9-yl)acetic acid2-Amino-6-chloro-9H-purine-9-acetic acid 97%

SCHEMBL2153079CHEMBL2347308SBB003303AKOS024285766AS-65453ST086631CS-0337144(2-Amino-6-chloro-9H-purin-9-yl)acetic acid

데이터베이스 식별자

CAS: 149376-70-5
PubChem CID: 4192833
DTXSID: DTXSID60400628
ChEMBL: CHEMBL2347308
EC Number: 623-716-0

물성

구조 계산 물성

XLogP: 0.4
극성 표면적: 107 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 6
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 266

물리화학적 성질

녹는점: 300 °C · >300 °C (lit.)
끓는 점: 609.4 · 609.4±65.0 °C(Predicted)
밀도: 1.99 · 1.99±0.1 g/cm3(Predicted)
저장 조건: -20 °C, · -20°C, protect from light
산도 계수 (pKa): 3.39 · 3.39±0.10(Predicted)
InChI: InChI=1S/C7H6ClN5O2/c8-5-4-6(12-7(9)11-5)13(2-10-4)1-3(14)15/h2H,1H2,(H,14,15)(H2,9,11,12)
InChIKey: LRZBBTTUKFVUMZ-UHFFFAOYSA-N
SMILES: N1C2C(=NC(N)=NC=2Cl)N(CC(O)=O)C=1

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 39 reports by companies from 2 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
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도2-Amino-6-chloro-9H-purine-9-acetic acid may be used as starting material in the synthesis of:6-decyloxy substituted purine intermediates6-decylthio substituted purine intermediates6-decyloxy or 6-decylthio-9-phenylalanine/serine or alanine-substituted purine derivatives2,6-diaminopurine monomer

일반 설명2-Amino-6-chloro-9H-purine-9-acetic acid is a purine derivative.