Basic information
- CAS
832114-06-4- Standard SMILES
CN1CCN(C(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1- InChIKey
TXCDVBDHDQAWLR-UHFFFAOYSA-N- Molecular formula
- C18H27BN2O3
- Average molar mass
- 330.2 g/mol
- Monoisotopic mass
- 330.21147312
Names & identifiers
- Preferred name
- 4-(4-Methylpiperazine-1-carbonyl)phenylboronic acid pinacol ester
- IUPAC
- (4-methylpiperazin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
- English name
- (4-Methyl-piperazine-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-phenyl]-methanone
- Molecular formula
- C18H27BN2O3
- Molecular weight
- 330.23
Names & synonyms
4-(4-methylpiperazine-1-carbonyl)phenylboronic acid pinacol esterRefChem:514440623-303-5832114-06-4(4-Methylpiperazin-1-yl)(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanone(4-methyl-piperazine-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-phenyl]-methanone4-(4-methylpiperazine-1-carbonyl)phenylboronic acid, pinacol esterMFCD05863914(4-methylpiperazin-1-yl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone4-(4-METHYL-1-PIPERAZINYLCARBONYL)BENZENEBORONIC ACID PINACOL ESTERMethanone, (4-methyl-1-piperazinyl)[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-METHYL-4-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZOYL]PIPERAZINE
Show more names
5-tetraMethyl-1(4-Methyl-piperazine-1-yl)-[4-(42-methylthiazole-20-carboxylic acid2-dioxaborolan-2-yl)-phenyl]-Methanone4-(4-Methylpiperazine-1-carbonyl)phenylboronic acidtert-butyl 3-allyl-3-hydroxyazetidine-28-carboxylate4-(4-Methyl-1-piperazinylcarbonyl)benzeneboronic acid pinaco4-(4-Methylpiperazine-1-carbonyl)phenylboronic acid pinacol ester 97%
(4-METHYLPIPERAZINE-1-YL)[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]METHANONE(4-Methylpiperazin-1-yl)[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone[4-(4-Methylpiperazine-1-carbonyl)phenyl]boronic acid pinacol esterSCHEMBL578389DTXSID60374996TXCDVBDHDQAWLR-UHFFFAOYSA-NAKOS015960067AS-2273
Database identifiers
- CAS
832114-06-4- PubChem CID
- 2760030
- DTXSID
DTXSID60374996- EC Number
- 623-303-5
Properties
Computed structural properties
- Topological polar surface area
- 42 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 451
Physicochemical properties
- Melting point
- 110 · 110-113°C
- Boiling point
- 463.3 · 463.3±40.0 °C(Predicted)
- Density
- 1.12 · 1.12±0.1 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- form
- solid
- pka
- 6.71 · 6.71±0.10(Predicted)
- Appearance
- White to light yellow Solid
- InChI
- 1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)15-8-6-14(7-9-15)16(22)21-12-10-20(5)11-13-21/h6-9H,10-13H2,1-5H3
- InChIKey
- TXCDVBDHDQAWLR-UHFFFAOYSA-N
- SMILES
- CN1CCN(CC1)C(=O)c2ccc(cc2)B3OC(C)(C)C(C)(C)O3
- UNSPSC Code
- 12352103 · 12352103
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 280 a-P304+P340-P405-P501a-P261-P305+P351+P338 · P280a-P304+P340-P405-P501a-P261-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26
- WGK Germany
- 3 · 3
- HS Code
- 2933998090 · 2933998090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (97.8%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2933998090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280a-P304+P340-P405-P501a-P261-P305+P351+P338
Chemistry & industry
Suppliers52 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
常州稀亚生物科技有限公司13775267187
Aladdin Scientific[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
孟成科技（上海）有限公司400-820-6829 · [email protected]
常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
Zhejiang J&C Biological Technology Co.,Limited+1-2135480471 · [email protected]
湖州澄泓生物技术有限公司13626726938 · [email protected]
广州科瑞生物技术有限公司20-66003216 18666003216 · [email protected]
苏州苏凯路化学科技有限公司0512-0512-62766020 15995735907 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
上海馨远医药科技有限公司021-24206007 13764915196 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
湖州清硫硅生物科技有限公司13626726938 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
聊城莱博特生物医药科技有限公司0635-893290 · [email protected]
上海苏为科新材料有限公司18896959461 · [email protected]
南京世洲生物科技有限公司025-85563444 18351873721 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
南京雅科伦医药科技有限公司025-66096098 3165145969 · [email protected]
湖州澄博生物科技有限公司13626726938
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 19370895928 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
南京圣亿来化工有限公司19951936396 · [email protected]
Zjartspharm Co., Ltd15068876005 · [email protected]
郑州艾克姆化工有限公司037163312495 13303845143 · [email protected]
上海吉至生化科技有限公司021-4009004166/18616739031 18616739031 · [email protected]
北京迈瑞达科技有限公司010-82387566 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
河南阿尔法化工有限公司0371-55055611 18137792234 · [email protected]
嘉兴瑞恒生物科技有限公司0573-0573-82672231 13757365595 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海肯恩化学科技有限公司13701870891; 02152215958 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 18917919676 · [email protected]
苏州浩恒新材料有限公司15052381896; 15052381896 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
南京世洲生物科技有限公司025-85560043 13675144456 · [email protected]
北京海特乐思克科技有限公司15210893940; 15116916250 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
46 records
Compound notes
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