Basic information
- CAS
1346597-59-8- Standard SMILES
COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1Cl- InChIKey
SRWURPOERWMOOY-UHFFFAOYSA-N- Molecular formula
- C17H23ClN2O4
- Average molar mass
- 354.8 g/mol
- Monoisotopic mass
- 354.1346349
Names & identifiers
- Preferred name
- Methyl 4-(4-Boc-1-piperazinyl)-2-chlorobenzoate
- IUPAC
- tert-butyl 4-(3-chloro-4-methoxycarbonylphenyl)piperazine-1-carboxylate
- English name
- Methyl 4-(4-Boc-1-piperazinyl)-2-chlorobenzoate
- Molecular formula
- C17H23ClN2O4
- Molecular weight
- 354.83
Names & synonyms
Methyl 4-(4-Boc-1-piperazinyl)-2-chlorobenzoate1346597-59-8MFCD20491418tert-Butyl 4-(3-chloro-4-(methoxycarbonyl)phenyl)piperazine-1-carboxylatetert-butyl 4-(3-chloro-4-methoxycarbonylphenyl)piperazine-1-carboxylateTERT-BUTYL 4-[3-CHLORO-4-(METHOXYCARBONYL)PHENYL]PIPERAZINE-1-CARBOXYLATEDTXSID701119548AKOS022183974AS-31950SY017074DB-019536CS-0315183
Show more names
tert-Butyl 4-[3-chloro-4-(methoxycarbonyl)phenyl]-1-piperazinecarboxylate2-Methyl-2-propanyl 4-[3-chloro-4-(methoxycarbonyl)phenyl]-1-pipe razinecarboxylate
tert-butyl 4-(3-chloro-4-methoxycarbonyl-phenyl)piperazine-1-carboxylate1-Piperazinecarboxylic acid, 4-[3-chloro-4-(methoxycarbonyl)phenyl]-, 1,1-dimethylethyl esterMethyl 4-(4-Boc-1-piperazinyl)-2-chlorobenzoate, 1346597-59-8, MolPort-028-959-675, AKOS022183974, TRA0006334, AK-84079, SY017074, AJ-128861, DB-019536, TC-308504, Z-4398, tert-Butyl 4-(3-chloro-4-(methoxycarbonyl)phenyl)piperazine-1-carboxylate
Database identifiers
- CAS
1346597-59-8- PubChem CID
- 73553965
- DTXSID
DTXSID701119548
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 59.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 458
Physicochemical properties
- Boiling point
- 479.7 · 479.7±45.0 °C(Predicted)
- Density
- 1.224 · 1.224±0.06 g/cm3(Predicted)
- pka
- 1.28 · 1.28±0.20(Predicted)
- InChI
- 1S/C17H23ClN2O4/c1-17(2,3)24-16(22)20-9-7-19(8-10-20)12-5-6-13(14(18)11-12)15(21)23-4/h5-6,11H,7-10H2,1-4H3
- InChIKey
- SRWURPOERWMOOY-UHFFFAOYSA-N
- SMILES
- Clc1c(ccc(c1)N2CCN(CC2)C(=O)OC(C)(C)C)C(=O)OC
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 21 · NA.21
- WGK Germany
- 3 · WGK 3
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Suppliers14 total
杭州品高化工有限公司0571-87658025 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海辅欣医药科技有限公司+86-021-021-50872116 · [email protected]
上海辅欣医药科技有限公司021-50872116 13391048226 · [email protected]
台州川旭医药科技有限公司[email protected] · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
Accela ChemBio Inc.+1(858) 699-3322 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
成都圣美凯生物科技有限公司028-85157043 15882256948 · [email protected]
上海沃见生物科技有限公司021-18017654 18017654809 · [email protected]
Accela ChemBio Inc.+1-858-6993322 +86-18019713315 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +8619957148339 · [email protected]
Related reactions
1 records
Compound notes
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