CAS 103322-56-1 (S)-(-)-2-(tert-Butoxycarbonylamino)-3-cyclohexyl-1-propanol (HCID 11043405)

기본 정보

CAS: 103322-56-1
표준 SMILES: CC(C)(C)OC(=O)N[C@H](CO)CC1CCCCC1
InChIKey: BOJQBBXPSVGTQT-LBPRGKRZSA-N
분자식: C14H27NO3
평균 분자량: 257.37 g/mol
단동위원소 질량: 257.19909372

이름 및 식별자

우선 이름: (S)-(-)-2-(tert-Butoxycarbonylamino)-3-cyclohexyl-1-propanol
IUPAC: tert-butyl N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]carbamate
영어명: Boc-beta-cyclohexyl-L-alaninol
분자식: C14H27NO3
분자량: 257.37

이름 및 동의어

(S)-(-)-2-(tert-Butoxycarbonylamino)-3-cyclohexyl-1-propanolRefChem:407680623-110-6103322-56-1Boc-Beta-Cyclohexyl-L-Alaninol(S)-(-)-2-(Boc-amino)-3-cyclohexyl-1-propanolMFCD00076899tert-butyl N-[(2S)-1-cyclohexyl-3-hydroxypropan-2-yl]carbamate(S)-2-(Boc-amino)-3-cyclohexylpropan-1-ol(S)-()-2-(Boc-amino)-3-cyclohexyl-1-propanol(S)-tert-butyl (1-cyclohexyl-3-hydroxypropan-2-yl)carbamatetert-Butyl (S)-(1-cyclohexyl-3-hydroxypropan-2-yl)carbamate

이름 더 보기

Boc-b-CyclohexylalaninolBOC-L-CYCLOHEXYLALANINOLBoc-β-CyclohexylalaninolN-Boc-L-CyclohexylalaninolBOC-BETA-CYCLOHEXYLALANINOLBOC-3-CYCLOHEXYL-L-ALANINOLBoc-b-cyclohexyl-L-alaninolN-T-BUTOXYCARBONYL-L-CYCLOHEXYLALANINOL

Boc-Cha-ol(S)-N-Boc-2-amino-3-cyclohexylpropanolSCHEMBL57254CHEMBL5307929DTXSID10453124BOJQBBXPSVGTQT-LBPRGKRZSA-Ntert-butyl N-[(1S)-1-(cyclohexylmethyl)-2-hydroxy-ethyl]carbamateAKOS022177886

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 58.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 6
무거운 원자 수: 18
형식 전하: 0
복잡도: 254

물리화학적 성질

끓는 점: 214 °C · 214 °C(lit.)
밀도: 1.126 g/mL · 1.126 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.464(lit.)
인화점: 137 °F · 137 °F
저장 조건: -15 °C · -15°C
물리적 상태: liquid
산도 계수 (pKa): 12.076 · 12.076±0.46(predicted)
InChI: 1S/C14H27NO3/c1-14(2,3)18-13(17)15-12(10-16)9-11-7-5-4-6-8-11/h11-12,16H,4-10H2,1-3H3,(H,15,17)/t12-/m0/s1
InChIKey: BOJQBBXPSVGTQT-LBPRGKRZSA-N
SMILES: CC(C)(C)OC(=O)N[C@H](CO)CC1CCCCC1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

안전 데이터

wgk: 3
ridadr: UN 3272 3/PG 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
위험 등급: 3
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야

용도Precursor to (S)-N-t-Boc-cyclohexylalaninal. This precursor was oxidized to the corresponding α-amino aldehyde in good yield and high optical purity.