(3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

HCID 664088

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 78879-20-6
표준 SMILES: CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: HFPVZPNLMJDJFB-LBPRGKRZSA-N
분자식: C15H19NO4
평균 분자량: 277.31 g/mol

이름 및 식별자

우선 이름: (3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
IUPAC: (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
영어명: Boc-Tic-OH
분자식: C15H19NO4
분자량: 277.32

이름 및 동의어

(3S)-2-[(Tert-Butoxy)Carbonyl]-1,2,3,4-Tetrahydroisoquinoline-3-Carboxylic Acid(3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acidRefChem:401216833-552-3Boc-Tic-OH78879-20-6(S)-2-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acidBoc-L-Tic-OHMFCD00143845(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid(S)-N-Boc-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acidMLS000080285

이름 더 보기

Boc-TicBoc-Tic-OH, >=98%RARECHEM BK PT 0083BOC-TIC-OH USP/EP/BPBoc-Tic-OH >=97.0% (TLC)(Tert-Butoxy)Carbonyl Tic-OH

(S)-2-Boc-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid11592-35-1Boc-L-TicSMR0000381092,3(1H)-Isoquinolinedicarboxylic acid, 3,4-dihydro-, 2-(1,1-dimethylethyl) ester, (3S)-Boc-L-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acidBoc-(3S)-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acidN-Boc-L-1,2,3,4-Tetrahydroisoquinoline-3-carboxylic acid

데이터베이스 식별자

CAS: 78879-20-6
PubChem CID: 664088
ChEMBL: CHEMBL1505896
EC Number: 833-552-3
Nikkaji: J1.231.502C

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 66.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 20
형식 전하: 0
복잡도: 388

물리화학적 성질

녹는점: 125 · 125-126.5 °C
끓는 점: 420.18 °C · 420.18°C (rough estimate)
밀도: 1.1311 · 1.1311 (rough estimate)
굴절률: 1.508 · 1.5080 (estimate)
저장 조건: 2 · Sealed in dry,2-8°C
용해도: 메탄올에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 3.88 · 3.88±0.20(Predicted)
색상: 흰색에서 황백색까지
BRN: 4297114 · 4297114
주요 응용: 펩타이드 합성
InChI: 1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-11-7-5-4-6-10(11)8-12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)/t12-/m0/s1
InChIKey: HFPVZPNLMJDJFB-LBPRGKRZSA-N
SMILES: CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(O)=O

화학적 성질

white to light beige powder

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.