벤질-(3-메틸-이속사졸-5-일메틸)-아민

(3-Methylisoxazol-5-yl)methanamine

HCID 16481072CAS 154016-55-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cc(CN)on1
InChIKey: JKVMPILAJBLISV-UHFFFAOYSA-N
분자식: C5H8N2O
평균 분자량: 112.13 g/mol
단동위원소 질량: 112.06366288

이름 및 식별자

우선 이름: (3-Methylisoxazol-5-yl)methanamine
IUPAC: (3-methyl-1,2-oxazol-5-yl)methanamine
현지명: 벤질-(3-메틸-이속사졸-5-일메틸)-아민
영어명: Benzyl-(3-methyl-isoxazol-5-ylmethyl)-amine
분자식: C5H8N2O
분자량: 112.13

이름 및 동의어

(3-METHYLISOXAZOL-5-YL)METHANAMINERefChem:400431808-816-6154016-55-41-(3-METHYLISOXAZOL-5-YL)METHANAMINE(3-Methylisoxazol-5-yl)methylamine(3-methylisoxazol-5-ylmethyl)amine(3-methyl-1,2-oxazol-5-yl)methanamine5-Aminomethyl-3-methylisoxazoleMFCD067388585-ISOXAZOLEMETHANAMINE, 3-METHYL-C-(3-METHYL-ISOXAZOL-5-YL)-METHYLAMINE

이름 더 보기

벤질-(3-메틸-이속사졸-5-일메틸)-아민Compound Fr137761-(3-Methyl-5-isoxazolyl)methanamine5-(Aminomethyl)-3-methylisoxazole 97%

[(3-methylisoxazol-5-yl)methyl]amineSCHEMBL65836DTXSID70586129VCA18389STK256663SB33861(3-METHYL-5-ISOXAZOLYL)METHANAMINE1-(3-methyl-1,2-oxazol-5-yl)methanamine

데이터베이스 식별자

CAS: 154016-55-4
PubChem CID: 16481072
DTXSID: DTXSID70586129
ChEMBL: CHEMBL4577121
EC Number: 808-816-6

물성

구조 계산 물성

XLogP: -0.3
극성 표면적: 52.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 8
형식 전하: 0
복잡도: 76.8

물리화학적 성질

끓는 점: 92 · 92-93 °C(Press: 3 Torr)
밀도: 0.979 g/cm3 · 0.9790 g/cm3
저장 조건: -20 °C · Storage temp. -20°C
산도 계수 (pKa): 7.95 · 7.95±0.29(Predicted)
물리적 상태: solid
InChI: 1S/C5H8N2O/c1-4-2-5(3-6)8-7-4/h2H,3,6H2,1H3
InChIKey: JKVMPILAJBLISV-UHFFFAOYSA-N
SMILES: NCC1=CC(C)=NO1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (100%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1 / PGIII
HS 번호: 2934999090
risk_code: 25
hazard_code: Xi,T
safety_code: 45
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects