Tropic acid (HCID 10726)

개요

Tropic acid is a 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a phenyl group, and one of the methyl hydrogens is substituted by a hydroxy group. It has a role as a human xenobiotic metabolite. It is functionally related to a propionic acid and a hydratropic acid. It is a conjugate acid of a tropate.

이름 및 식별자

우선 이름: Tropic acid
IUPAC: 3-hydroxy-2-phenylpropanoic acid
영어명: DL-Tropic acid
분자식: C9H10O3
분자량: 166.18

이름 및 동의어

TROPIC ACIDdl-Tropic acid552-63-63-hydroxy-2-phenylpropanoic acid3-Hydroxy-2-phenylpropionic acid2-Phenylhydracrylic acidalpha-(Hydroxymethyl)benzeneacetic acid(+-)-tropic acidHydracrylic acid, 2-phenyl-beta-hydroxyhydratropic acidMFCD00004255alpha-(Hydroxymethyl)phenylacetic acid

이름 더 보기

(±)-Tropic acidAtropine EP Impurity Cropicacidl-tropicNSC 20990Dl-Torpic AcidTROPIC ACID, DL-DL-TropicAcid>DL-TROPIC ACID 99%

Hydratropic acid, beta-hydroxy-(+/-)-Tropic acid3-hydroxy-2-phenyl-propanoic acidTropicacidalpha-Phenyl-beta-hydroxypropionic acidalpha-Toluic acid, alpha-(hydroxymethyl)-Benzeneacetic acid, alpha-(hydroxymethyl)-28845-94-5

데이터베이스 식별자

CAS: 529-64-6、552-63-6
PubChem CID: 10726
DTXSID: DTXSID90862179
ChEBI: CHEBI:30765
UNII: 9RM4U80765
EC Number: 209-020-6
Nikkaji: J6.688E

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 150

실험 및 물리화학적 성질

LogP0.77

물리화학적 성질

녹는점: 116 · 116-118 °C(lit.)
끓는 점: 322.5 · 322.5±30.0 °C(Predicted)
밀도: 1.262 · 1.262±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 0.1 g/mL, · 메탄올: 0.1 g/mL, 투명
산도 계수 (pKa): 3.38 · pKa 3.38(H2O t = 25 c = 0.03–0.001) (Uncertain)
물리적 상태: 고체
색상: 흰색에서 황백색까지
수용성: 20 °C에서 · 20°C에서 물(20g/L), 에탄올, 에테르, 알코올 및 메탄올(0.1g/ml)에 용해됩니다.
Merck: 14 · 14,9779
BRN: 2209199 · 2209199
안정성: 안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다.
InChI: InChI=1S/C9H10O3/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,11,12)
InChIKey: JACRWUWPXAESPB-UHFFFAOYSA-N
SMILES: C(C1C=CC=CC=1)(CO)C(=O)O
LogP: 0.28 · 0.280 (est)
EPA: Tropic acid (552-63-6)

화학적 성질

white crystalline solid

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationTropic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: CY8535000
HS 번호: 2918195000
safety_code: 22-24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzeneacetic acid, .alpha.-(hydroxymethyl)-: INACTIVE

응용 분야

용도Tropic Acid (Ipratropium EP Impurity C) is a benzoic acid derivative and thus carries anti-fungal properties.

공급사50 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

成都超九八生物科技有限公司13348960310 13348960310 · [email protected]

艾吉析科技（上海）有限公司17717235263 · [email protected]

추가 설명

정의ChEBI: A 3-hydroxy monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a phenyl group, and one of the methyl hydrogens is substituted by a hydroxy group.