CAS 17407-55-5 (S)-2-Hydroxy-3-methylbutanoic acid (HCID 853180)

기본 정보

CAS: 17407-55-5
표준 SMILES: CC(C)[C@H](O)C(=O)O
InChIKey: NGEWQZIDQIYUNV-BYPYZUCNSA-N
분자식: C5H10O3
평균 분자량: 118.13 g/mol
단동위원소 질량: 118.06299418

이름 및 식별자

우선 이름: (S)-2-Hydroxy-3-methylbutanoic acid
IUPAC: (2S)-2-hydroxy-3-methylbutanoic acid
현지명: (S)-(+)-2-하이드록시-3-메틸부티르산
영어명: (S)-(+)-2-Hydroxy-3-methylbutyric acid
분자식: C5H10O3
분자량: 118.13

이름 및 동의어

17407-55-5(S)-2-Hydroxy-3-methylbutanoic acid(2S)-2-hydroxy-3-methylbutanoic acidL-alpha-Hydroxyisovaleric acidL-2-hydroxyisovaleric acid(s)-2-hydroxyisovaleric acid(S)-(+)-2-hydroxy-3-methylbutanoic acidButanoic acid, 2-hydroxy-3-methyl-, (2S)-(+)-2-Hydroxyisovaleric acid2-Hydroxyisovaleric acid, (S)-L-2-hydroxy-3-methylbutyric acidRUB6H7ST9K

이름 더 보기

(S)-(+)-2-하이드록시-3-메틸부티르산L-Valic acid3-METHYL-2-HYDROXY-BUTANOIC ACID(S)-(+)-2-Hydroxy-3-l-α-hydroxyisovaleric acidL-a-Hydroxyisovaleric acid(2S)-2-Hydroxyisovaleric acid2-HYDROXY-3-METHYLBUTYRIC ACID

(S)-(+)-2-Hydroxyisovaleric acid(+)-2-hydroxy-3-methylbutyric acid(S)-alpha-Hydroxyisovaleric acid(+)-alpha-Hydroxyisovaleric acidButyric acid, 2-hydroxy-3-methyl-, (l)-Butanoic acid, 2-hydroxy-3-methyl-, (S)-RefChem:473465(S)-(+)-2-Hydroxy-3-methylbutyric acid

데이터베이스 식별자

CAS: 17407-55-5
PubChem CID: 853180
ChEMBL: CHEMBL1162480
ChEBI: CHEBI:60631
UNII: RUB6H7ST9K
EC Number: 605-704-7
Nikkaji: J57.262D

물성

구조 계산 물성

XLogP: 0.5
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 8
형식 전하: 0
복잡도: 87

물리화학적 성질

녹는점: 68 · 68-70 °C (lit.)
끓는 점: 124 · 124-125 °C/13 mmHg (lit.)
밀도: 1.136 · 1.136
굴절률: 1.4641 · 1.4641 (estimate)
인화점: 112 ℃ · 112℃
저장 조건: Sealed in dry,Room Temperature
용해도: 30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 30 mg/ml; PBS (pH 7.2): 10 mg/ml
물리적 상태: 가루
산도 계수 (pKa): 3.87 · 3.87±0.16(Predicted)
색상: 하얀색
BRN: 1721140 · 1721140
InChI: 1S/C5H10O3/c1-3(2)4(6)5(7)8/h3-4,6H,1-2H3,(H,7,8)/t4-/m0/s1
InChIKey: NGEWQZIDQIYUNV-BYPYZUCNSA-N
SMILES: CC(C)[C@H](O)C(O)=O

화학적 성질

white fine crystalline powder

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 29181990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
F 고인화성물질: 3-10
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도A useful chiral building block for peptide synthesis. Used in the preparation of the cytotoxic didemnin cyclopeptides and of the antineoplastic agent dolastatin 15.