[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol

HCID 776757

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 18881-17-9
표준 SMILES: OC[C@@H]1Cc2ccccc2CN1
InChIKey: ZSKDXMLMMQFHGW-JTQLQIEISA-N
분자식: C10H13NO
평균 분자량: 163.22 g/mol
단동위원소 질량: 163.09971404

이름 및 식별자

우선 이름: [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
IUPAC: [(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanol
영어명: (S)-1,2,3,4-TETRAHYDROISOQUINOLINE-3-METHANOL
분자식: C10H13NO
분자량: 163.22

이름 및 동의어

[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanolZSKDXMLMMQFHGW-JTQLQIEISA-DTXSID30354588(S)-1,2,3,4-Tetrahydro-3-isoquinolinemethanol((3S)-1,2,3,4-tetrahydroisoquinolin-3-yl)methanolRefChem:390077DTXCID00305648626-104-1InChI=1/C10H13NO/c12-7-10-5-8-3-1-2-4-9(8)6-11-10/h1-4,10-12H,5-7H2/t10-/m0/s118881-17-9(S)-1,2,3,4-Tetrahydroisoquinoline-3-methanol(S)-(1,2,3,4-Tetrahydroisoquinolin-3-yl)methanol

이름 더 보기

Tic-olin-3-yL)-methanoL(S)-Tetrahydroisoquinolinyl-3-methanol(S)-1,2,3,4-TETRAHYDROISOQUINOLYLMETHAN-3-OL(S)-1,2,3,4-tetrahydroisoquinolne-3-methanol(3S)-1,2,3,4-Tetrahydro-3-isoquinolinemethanol(S)-1,2,3,4-Tetrahydro-3-isoquinolinylmethanol3-HYDROXYMETHYL-1,2,3,4-TETRAHYDROISOQUINOLINE

(3s)-1,2,3,4-tetrahydroisoquinolin-3-ylmethanol(S)-(-)-1,2,3,4-Tetrahydro-3-isoquinolinemethanolMFCD01631316CHEMBL614893-Isoquinolinemethanol, 1,2,3,4-tetrahydro-, (3S)-AC-23785(35)-1,2,3,4-tetrahydroisoquinolin-3-ylmethanol(S)-1,2,3,4-tetrahydroisoquinoline-3-yl-methanol

데이터베이스 식별자

CAS: 18881-17-9
PubChem CID: 776757
DTXSID: DTXSID30354588
ChEMBL: CHEMBL61489
EC Number: 626-104-1
Nikkaji: J502.729B

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 32.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 149

물리화학적 성질

녹는점: 114 · 114-116 °C(lit.)
끓는 점: 290.31 °C · 290.31°C (rough estimate)
밀도: 1.0508 · 1.0508 (rough estimate)
굴절률: -97 ° · -97 ° (C=0.2, MeOH)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
산도 계수 (pKa): 14.57 · 14.57±0.10(Predicted)
물리적 상태: 결정질 분말 및/또는 덩어리
색상: 회백색
InChI: 1S/C10H13NO/c12-7-10-5-8-3-1-2-4-9(8)6-11-10/h1-4,10-12H,5-7H2/t10-/m0/s1
InChIKey: ZSKDXMLMMQFHGW-JTQLQIEISA-N
SMILES: OC[C@@H]1Cc2ccccc2CN1

화학적 성질

white to light yellow crystal powde

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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.