ethyl 3-{[({[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl}(methyl)amino)sulfanyl](propan-2-yl)amino}propanoate

• ChemBase ID: 157080
• Molecular Formular: C20H30N2O5S
• Molecular Mass: 410.5276
• Monoisotopic Mass: 410.18754307
• SMILES: CCOC(=O)CCN(C(C)C)SN(C)C(=O)Oc1cccc2c1OC(C2)(C)C
• Canonical SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
• InChI: InChI=1S/C20H30N2O5S/c1-7-25-17(23)11-12-22(14(2)3)28-21(6)19(24)26-16-10-8-9-15-13-20(4,5)27-18(15)16/h8-10,14H,7,11-13H2,1-6H3
• InChIKey: FYZBOYWSHKHDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[({[(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)oxy]carbonyl}(methyl)amino)sulfanyl](propan-2-yl)amino}propanoate
• IUPAC Traditional name: oncol
• Synonyms: Benfuracarb; 丙硫克百威

Database IDs

• CAS Number: 82560-54-1
• MDL Number: MFCD00210247
• PubChem SID: 162251217; 24869331
• PubChem CID: 54886

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4871302
• LogD (pH = 7.4): 3.5045536
• Log P: 3.5047803
• Molar Refractivity: 107.9119 cm^3
• Polarizability: 43.230625 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: AY5088000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-23-50/53-62
• Safety Statements: 36/37-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H331-H361-H410
• GHS Precautionary statements: P261-P273-P281-P311-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C20H30N2O5S

DETAILS

Sigma Aldrich - 31544

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 45759

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH