3-아자닐-3-페닐-프로판산

DL-beta-Phenylalanine

HCID 69189CAS 1664-54-6

기본 정보

표준 SMILES: NC(CC(=O)O)c1ccccc1
InChIKey: UJOYFRCOTPUKAK-UHFFFAOYSA-N
분자식: C9H11NO2
평균 분자량: 165.19 g/mol
단동위원소 질량: 165.07897859

개요

3-amino-3-phenylpropanoic acid is a beta-amino acid that is beta-alanine substituted at position 3 by a phenyl group. It is a tautomer of a 3-ammonio-3-phenylpropanoate.

이름 및 식별자

우선 이름: DL-beta-Phenylalanine
IUPAC: 3-amino-3-phenylpropanoic acid
현지명: 3-(3-아미노페닐)프로피온산
영어명: 3-(3-Aminophenyl)propionic acid
분자식: C9H11NO2
분자량: 165.19

이름 및 동의어

614-19-73-AMINO-3-PHENYLPROPANOIC ACIDDL-beta-Phenylalaninebeta-Phenyl-beta-alanineNSC-1979NSC-32026M8YVW47H6HCHEBI:68528RefChem:1083895210-371-23-Amino-3-phenylpropionic aciddl-3-Amino-3-phenylpropionic acid

이름 더 보기

3-(3-아미노페닐)프로피온산3-(3-Aminophenyl)propanoic acid3-(3-AMINOPHENYL)PRO3-(2-Carboxyethyl)anilinem-Aminohydrocinnamic acid3-aminohydrocinnamic acid3-aminophenylpropanoicacid3-Aminobenzenepropanoicacid3-Aminobenzenepropionic acid3-amine benzyl propionic acid3-(M-AMINOPHENYL)PROPIONIC ACID

H-DL-beta-Phe-OH3646-50-2H-DL-|A-Phe-OH3-Amino-3-phenyl-propanoic acid3-aminophenylpropionic acidDL-|A-PhenylalanineMFCD000080643-azanyl-3-phenyl-propanoic acid

데이터베이스 식별자

CAS: 1664-54-6、3646-50-2、614-19-7
PubChem CID: 69189
DTXSID: DTXSID70870691
ChEBI: CHEBI:68528
UNII: M8YVW47H6H
EC Number: 210-371-2
Nikkaji: J79.739A

물성

구조 계산 물성

XLogP: -1.4
극성 표면적: 63.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 153

물리화학적 성질

녹는점: 99 °C · 99 °C
끓는 점: 356.2 · 356.2±17.0 °C(Predicted)
밀도: 1.217 · 1.217±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
물리적 상태: 고체
산도 계수 (pKa): 4.71 · 4.71±0.10(Predicted)
색상: 연한 갈색
BRN: 2804090 · 2804090
InChI: InChI=1S/C9H11NO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5,10H2,(H,11,12)
InChIKey: SBHFVSXLYOBZKD-UHFFFAOYSA-N
SMILES: C1(CCC(O)=O)=CC=CC(N)=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H228 (97.4%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P280, and P370+P378 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory InformationStatus: Active Update: 13-10-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34196

Hazard Classes and CategoriesFlam. Sol. 1 (97.4%)

안전 데이터

wgk: WGK 3
HS 번호: 2916399090
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-(3-Aminophenyl)propionic acid is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.