Basic information
- CAS
518047-98-8- Standard SMILES
CC(C)(NC(=O)OCc1ccccc1)C(N)=NO- InChIKey
WWSJZCLRWHEHPA-UHFFFAOYSA-N- Molecular formula
- C12H17N3O3
- Average molar mass
- 251.28 g/mol
- Monoisotopic mass
- 251.12699141
Overview
See other relationships...
Names & identifiers
- Preferred name
- benzyl N-[1-(N'-hydroxycarbamimidoyl)-1-methylethyl]carbamate
- IUPAC
- benzyl N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)carbamate
- English name
- Benzyl [2-amino-2-(hydroxyimino)-1,1-dimethylethyl]carbamate
- Molecular formula
- C12H17N3O3
- Molecular weight
- 251.28
Names & synonyms
518047-98-8MFCD10698739Benzyl [2-amino-2-(hydroxyimino)-1,1-dimethylethyl]carbamateBenzyl (1-amino-1-(hydroxyimino)-2-methylpropan-2-yl)carbamatebenzyl N-[1-(N'-hydroxycarbamimidoyl)-1-methylethyl]carbamateSCHEMBL1150661AKOS030242360DB-0714172-Amino-1-(Cbz-amino)-2-(hydroxyimino)-1,1-dimethylethanebenzyl N-[(2E)-2-amino-2-hydroxyimino-1,1-dimethyl-ethyl]carbamateRTG3Raltegravir II
Show more names
Benzyl-[2-(hydroxyimino)-1,1-dimethylethyl]carbamate1-amino-2-(1-methyl-1-phenoxycarbonylamino-ethyl)-oximeN-[2-(hydroxyamino)-2-imino-1,1-dimethylethyl]-Carbamic acidbenzyl (1-(hydroxyamino)-1-imino-2-methylpropan-2-yl)carbamatebenzyl N-(1-amino-1-hydroxyimino-2-methylpropan-2-yl)carbamate
Database identifiers
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 96.9 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 310
Physicochemical properties
- Melting point
- 160 · 160.0-160.5 °C
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- solubility
- Chloroform (Slightly, Heated), DMSO (Slightly), Ethyl Acetate (Slightly), Methane
- form
- Solid
- pka
- 6.97 · 6.97±0.69(Predicted)
- color
- White
- InChI
- 1S/C12H17N3O3/c1-12(2,10(13)15-17)14-11(16)18-8-9-6-4-3-5-7-9/h3-7,17H,8H2,1-2H3,(H2,13,15)(H,14,16)
- InChIKey
- WWSJZCLRWHEHPA-UHFFFAOYSA-N
- SMILES
- O=C(OCC1=CC=CC=C1)NC(C)(C)/C(N)=N\O
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301
- Precautionary statements
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
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H301
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501
Chemistry & industry
Applications
UsesAn intermediate in the preparation of HIV-integrase inhibitors
Suppliers37 total
北京华美互利生物化工010-56205725 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
南京世洲生物科技有限公司025-025-85560043 17301488900 · [email protected]
Accendatech Co., Ltd.+undefined+86-13132578992 · [email protected]
Syntechem Co.,Ltd[email protected]
上海玉雕化学技术有限公司021-37285211 18964703211 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
芷威（上海）化学科技有限公司021-20221225 13917446399 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海沸柏化工科技有限公司021-58955608,2250286 15921236618 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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