(R)-2-하이드록시-4-메틸펜탄산

(R)-2-hydroxy-4-methylpentanoic acid

HCID 439960CAS 20312-37-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(C)C[C@@H](O)C(=O)O
InChIKey: LVRFTAZAXQPQHI-RXMQYKEDSA-N
분자식: C6H12O3
평균 분자량: 132.16 g/mol
단동위원소 질량: 132.07864424

이름 및 식별자

우선 이름: (R)-2-hydroxy-4-methylpentanoic acid
IUPAC: (2R)-2-hydroxy-4-methylpentanoic acid
현지명: (R)-2-하이드록시-4-메틸펜탄산
영어명: (R)-2-Hydroxy-4-methylpentanoic acid
분자식: C6H12O3
분자량: 132.16

이름 및 동의어

(R)-2-Hydroxy-4-methylpentanoic acid(R)-leucic aciddelta-leucic acidD-2-hydroxy-4-methylvaleric acidD-2-hydroxyisocaproic acidD-2-hydroxy-4-methylpentanoic acid2-hydroxy-4-methyl-D-valeric acidCHEBI:55534DTXSID10331458(R)-2-hydroxy-4-methylvaleric acidRefChem:407224DTXCID10282552

이름 더 보기

(R)-2-하이드록시-4-메틸펜탄산D-a-Hydroxyisocaproic acid2-hydroxy-4-Methyl-(-)-??-hydroxyisocaproateD-α-Hydroxyisocaproic acidD-ALPHA-HYDROXYISOCAPROIC ACIDR-2-Hydroxy-4-methylvaleric acid

805-397-120312-37-2D-leucic acid(2R)-2-hydroxy-4-methylpentanoic acidPentanoic acid, 2-hydroxy-4-methyl-, (2R)-(R)-2-hydroxyisocaproic acidMFCD00211263(R)-2-Hydroxyisocaproate

데이터베이스 식별자

CAS: 20312-37-2
PubChem CID: 439960
DTXSID: DTXSID10331458
ChEBI: CHEBI:55534
UNII: 82AX56U3YN
EC Number: 805-397-1
Nikkaji: J84.593K

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 9
형식 전하: 0
복잡도: 98

실험 및 물리화학적 성질

Physical DescriptionSolid

물리화학적 성질

녹는점: 76 · 76-80℃
끓는 점: 251.3 · 251.3±13.0 °C(Predicted)
밀도: 1.097 · 1.097±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO에 용해됨
산도 계수 (pKa): 3.86 · 3.86±0.21(Predicted)
물리적 상태: Solid
색상: White to off-white
InChI: 1S/C6H12O3/c1-4(2)3-5(7)6(8)9/h4-5,7H,3H2,1-2H3,(H,8,9)/t5-/m1/s1
InChIKey: LVRFTAZAXQPQHI-RXMQYKEDSA-N
SMILES: CC(C)C[C@@H](O)C(O)=O
LogP: 0.522 · 0.522 (est)

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

안전 데이터

wgk: WGK 3
HS 번호: 2918199890
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

약리 정보

Cellular LocationsExtracellular；Membrane

상·하류 제품 정보

상류 원료

L-Leucic acid 4-메틸-2-옥소발레르산

하류 제품

Methyl (2R)-2-hydroxy-4-methylpentanoate

공급사50 곳

上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]

武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]

江苏生康迈翔科技有限公司18217475093 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

Shaanxi Cuikang Pharmaceutical Technology Co., Ltd+86-13119157289 · [email protected]

추가 설명

정의ChEBI: The (R)-enantiomer of 2-hydroxy-4-methylpentanoic acid. Found in patients with short-bowel syndrome (an inborn error of metabolism), and in maple syrup urine disease, MSUD.