Basic information
- Standard SMILES
CCOC(=O)CN=C(c1ccccc1)c1ccccc1- InChIKey
QUGJYNGNUBHTNS-UHFFFAOYSA-N- Molecular formula
- C17H17NO2
- Average molar mass
- 267.32 g/mol
- Monoisotopic mass
- 267.12592878
Names & identifiers
- Preferred name
- Ethyl 2-(diphenylmethyleneamino)acetate
- IUPAC
- ethyl 2-(benzhydrylideneamino)acetate
- English name
- Ethyl N-(diphenylmethylene)glycinate
- Molecular formula
- C17H17NO2
- Molecular weight
- 267.32
Names & synonyms
ethyl 2-(diphenylmethyleneamino)acetateNSC 263808EC 614-987-6RefChem:593991614-987-669555-14-2N-(Diphenylmethylene)glycine ethyl esterEthyl N-(diphenylmethylene)glycinateEthyl 2-((diphenylmethylene)amino)acetateethyl 2-(benzhydrylideneamino)acetatediphenylmethylene-glycine ethyl esterMFCD00010590
Show more names
ETHYL (DIPHENYLMETHYLENAMINO)ACETATE(N,N-DIPHENYLMETHYLENE)GLYCINE ETHYL ESTERDPM-Gly-OetN-(DiphenyLAURORA KA-6707Ethyl N-(diphenylmetN-Benzhydrylideneglycine ethyl
ethyl 2-[(diphenylmethylidene)amino]acetateEthyl [(diphenylmethylene)amino]acetateethyl N-(diphenylmethylidene)glycinate(N,N-diphenylmethylgene)glycine ethyl esterGlycine, N-(diphenylmethylene)-, ethyl esterdiphenylmethylene glycine ethyl esterN-(diphenylmethylene) glycine ethyl esterTimTec1_000215
Database identifiers
- CAS
69555-14-2- PubChem CID
- 319508
- DTXSID
DTXSID10312883- EC Number
- 614-987-6
- Nikkaji
- J236.350J
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 38.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 306
Physicochemical properties
- Melting point
- 51 · 51-53 °C(lit.)
- Boiling point
- 195 °C/2mmHg · 195°C/2mmHg(lit.)
- Density
- 1.069 · 1.0690 (rough estimate)
- refractive index
- 1.54 · 1.5400 (estimate)
- Flash point
- 110 °C · >110°C
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 2.22 · 2.22±0.50(Predicted)
- form
- Crystalline Powder or Crystals
- color
- White to light yellow
- Sensitive
- Moisture Sensitive
- λmax
- 247 nm · 247nm(Hexane)(lit.)
- BRN
- 1979922 · 1979922
- Stability
- Moisture Sensitive
- Major Application
- diagnostic assay manufacturinghematologyhistology
- InChI
- 1S/C17H17NO2/c1-2-20-16(19)13-18-17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
- InChIKey
- QUGJYNGNUBHTNS-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C\N=C(/c1ccccc1)c2ccccc2
- LogP
- 1.35 · 1.35-3.18 at 25℃ and pH0-14
- Dissociation constant
- 2.3 at · 2.3 at 25℃
- CAS DataBase Reference
- 69555 · 69555-14-2(CAS DataBase Reference)
- UNSPSC Code
- 12171500 · 12171500
- NACRES
- 47 · NA.47
- Symbol(GHS)
- 8 · GHS08
- Signal word
- Danger
- Hazard statements
- 350 · H350
- Precautionary statements
- 201 · P201-P202-P280-P308+P313-P405-P501
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 22 · 22-24/25-36/37-26
- RIDADR
- 3077 · UN 3077 9 / PGIII
- WGK Germany
- 3 · 3
- F
- 10 · 10-21
- HS Code
- 29224999 · 29224999
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 1 B · Carc. 1B
- REACH Registrations
- Inactive
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 90.5% (38 of 42) of all reports.
Not Classified
Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationStatus: Cease Manufacture Update: 01-07-2011 https://echa.europa.eu/registration-dossier/-/registered-dossier/5772
Hazard Classes and CategoriesNot Classified
Safety data
- F
- 10-21
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- ridadr
- UN 3077 9 / PGIII
- hs_code
- 29224999
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- hazard_code
- Xi
- safety_code
- 22-24/25-36/37-26
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H350
- REACH Registrations
- Inactive
- Hazard Classifications
- Carc. 1B
- Precautionary statements
- P201-P202-P280-P308+P313-P405-P501
Chemistry & industry
Applications
UsesN-(Diphenylmethylene)glycine Ethyl Ester is used as a reagent in the synthesis of pyrazolopyrrolyl tetrahydropyran DPP-4 inhibitors.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
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Related reactions
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