CAS 125700-69-8 O-(3,4-Dihydro-4-oxo-1,2,3-benzotriazin-3-yl)-N,N,N',N'-tetramethyluronium Tetrafluoroborate (HCID 10882602)

이름 및 식별자

우선 이름: O-(3,4-Dihydro-4-oxo-1,2,3-benzotriazin-3-yl)-N,N,N',N'-tetramethyluronium Tetrafluoroborate
IUPAC: [dimethylamino-[(4-oxo-1,2,3-benzotriazin-3-yl)oxy]methylidene]-dimethylazanium tetrafluoroborate
영어명: N,N,N',N'-Tetramethyl-O-(3,4-dihydro-4-oxo-1,2,3-benzotriazin-3-yl)uronium tetrafluoroborate
분자식: C12H16BF4N5O2
분자량: 349.09

이름 및 동의어

O-(3,4-Dihydro-4-oxo-1,2,3-benzotriazin-3-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborateRefChem:855119675-206-2TDBTU125700-69-8N,N,N',N'-Tetramethyl-O-(3,4-dihydro-4-oxo-1,2,3-benzotriazin-3-yl)uronium tetrafluoroborateMFCD00077730[dimethylamino-[(4-oxo-1,2,3-benzotriazin-3-yl)oxy]methylidene]-dimethylazanium;tetrafluoroborate1,1,3,3-tetramethyl-2-(4-oxobenzo[d][1,2,3]triazin-3(4H)-yl)isouronium tetrafluoroborateMethanaminium, N-[(dimethylamino)[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)oxy]methylene]-N-methyl-, tetrafluoroborate(1-) (1:1)O-(4-Oxo-1,2,3-benzotriazin-3(4H)-yl)-N,N,N',N',-tetramethyluronium tetrafluoroborate[dimethylamino-[(4-oxo-1,2,3-benzotriazin-3-yl)oxy]methylene]-dimethyl-ammonium;tetrafluoroborate

이름 더 보기

fluoro(dioxido)borane-Triboc Primaquine-d3-thioethylethylene diamineO-(3,4-DIHYDRO-4-OXO-1,2,3-BE-trimethylpropane-1,3-diamine-Trimethyl-1,3-propanediamine-Trimethyl-1,4-benzenediamine DihydrochlorideO-(3,4-dihydro-4-oxo-1,2,3-*benzotriazin-3-yl)-N,O-(3,4-DIHYDRO-4-OXO-1,2,3-BENZOTRIAZIN- 3-YL)-N,N,

C12H16BF4N5O2SCHEMBL528859SCHEMBL528860SCHEMBL29354503DTXSID40447016FOBCPCIJLQTYBT-UHFFFAOYSA-NAKOS015910161AKOS025289340

데이터베이스 식별자

CAS: 125700-69-8
PubChem CID: 10882602
DTXSID: DTXSID40447016
EC Number: 675-206-2

물성

구조 계산 물성

극성 표면적: 60.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 9
회전 가능 결합 수: 3
무거운 원자 수: 24
형식 전하: 0
복잡도: 420

물리화학적 성질

녹는점: 147 °C · 147 °C (dec.)
저장 조건: 2 · Keep in dark place,Inert atmosphere,2-8°C
용해도: 0.1 g/mL, · 아세토니트릴: 0.1 g/mL, 투명
물리적 상태: 분말 또는 고체
색상: 흰색에서 노란색으로
InChI: InChI=1S/C12H16N5O2.BF4/c1-15(2)12(16(3)4)19-17-11(18)9-7-5-6-8-10(9)13-14-17;2-1(3,4)5/h5-8H,1-4H3;/q+1;-1
InChIKey: FOBCPCIJLQTYBT-UHFFFAOYSA-N
SMILES: C12C=CC=CC=1N=NN(O/C(=[N+](/C)\C)/N(C)C)C2=O.[B-](F)(F)(F)F

화학적 성질

Beige crystalline

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (33.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (33.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (33.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (66.7%)；Acute Tox. 4 (33.3%)；Skin Corr. 1C (33.3%)；Skin Irrit. 2 (66.7%)；Skin Sens. 1A (33.3%)；Eye Dam. 1 (33.3%)；Eye Irrit. 2 (66.7%)；Acute Tox. 4 (33.3%)；STOT SE 3 (33.3%)

안전 데이터

wgk: 3
ridadr: UN 1759 8/PG III
HS 번호: 29339900
risk_code: 37-36/37/38
hazard_code: Xi
safety_code: 22-24/25-36-26
포장분류: III
위험 등급: 8
F 고인화성물질: 8-10-21

화학 및 산업

응용 분야 · 1건

용도O-(3,4-Dihydro-4-oxo-1,2,3-benzotriazin-3-yl)-N,N,N,N-tetramethyluronium tetrafluoroborate (2-(3,4-dihydro-4-oxo-1,2,3-benzotriazin-3-yl)-1,1,3,3-tetramethyluronium tetrafluoroborate, TBTU) may be used as coupling reagent in the synthesis of macrocyclic polyamine derivatives with various length of linkers, condensation reagent in the large-scale preparation of the hematoregulatory nonapeptide (Glp-Glu-Asp)2-DAS-(Lys)2 (2,SK&F 107647), coupling reagent for peptide synthesis which best suppresses racemization during fragment condensation.