Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >   /  Auxiliaries and Other Medicinal Chemical...  /  Pharmaceutical Intermediates  /  Herbal Extract  /  Pharmaceutical  /  Laboratory Chemicals
2-[2-(Dimethylamino)ethyl]-2,3-dihydro-1H-isoindol-4-amine structure
2-[2-(Dimethylamino)ethyl]-2,3-dihydro-1H-isoindol-4-amine structure

2-[2-(Dimethylamino)ethyl]-2,3-dihydro-1H-isoindol-4-amine

Iupac Name:methyl (Z)-2-(6'-ethyl-2-oxospiro[1H-indole-3,1'-3,5,6,7,8,8a-hexahydro-2H-indolizine]-7'-yl)-3-methoxyprop-2-enoate
CAS No.:76-66-4
Molecular Weight:384.476
1. Names and Identifiers
1.1 Name
2-[2-(Dimethylamino)ethyl]-2,3-dihydro-1H-isoindol-4-amine
1.2 Synonyms

2H-Isoindole-2-ethanamine, 4-amino-1,3-dihydro-N,N-dimethyl-

1.3 CAS No.
76-66-4
1.4 CID
5281408
1.5 Molecular Formula
C7H12N2S (isomer)
1.6 Inchi
InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1
1.7 InChkey
DAXYUDFNWXHGBE-KAXDATADSA-N
1.8 Canonical Smiles
CCC1CN2CCC3(C2CC1C(=COC)C(=O)OC)C4=CC=CC=C4NC3=O
1.9 Isomers Smiles
CC[C@H]1CN2CC[C@]3([C@@H]2C[C@@H]1/C(=C\OC)/C(=O)OC)C4=CC=CC=C4NC3=O
2. Properties
3.1 Melting point
216°; mp 197-199° (Ban et al., loc. cit.)
3.1 Refractive index
1.596
3.1 Precise Quality
384.204895
3.1 PSA
67.87000
3.1 logP
2.77610
3.1 pKa
9.13±0.28(Predicted)
3. Safety and Handling
4.1 Risk Statements
S24/25
4.1 Safety Statements
S24/25
4.1 RTECS
GN1600000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H300 Fatal if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:384.476g/mol
  • Molecular Formula:C7H12N2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.3
  • Exact Mass:384.20490738
  • Monoisotopic Mass:384.20490738
  • Complexity:663
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:67.9
  • Heavy Atom Count:28
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
6. Recommended Suppliers
Global106SuppliersView all >>
  • Products:Cosmetic Raw Materials,solvents,etc.
  • Tel:86-311-66562153
  • Email:breeduan@crovellbio.com
Rhynchophylline Cas 76-66-4 from China
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 10 USD/kilogram
  • Time: 2022/05/05
Inquire
  • Products:Chemical products, pharmaceutical intermediates, health food, fitness and muscle products research and development
  • Tel:86-00000-+8617065658228
  • Email:estella@ylbosstech.com
Rhynchophylline Cas 76-66-4 from China
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/kilogram
  • Time: 2022/03/09
Inquire
  • Products:Chemicals,Drugs ,Blotter ,Pill,Raw...
  • Tel:1-0-8283514287
  • Email:SROOCHEM@protonmail.com
Rhynchophylline
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1200 USD/kilogram
  • Time: 2022/05/11
Inquire
  • Products:Chemical products
  • Tel:86-571-88938639
  • Email:sales-gc@chinadayangchem.com
Rhynchophylline
  • Purity:99%Packing: 200kg/bag FOB
  • Price: 1 USD/kilogram
  • Time: 2022/04/28
Inquire
  • Products:PharmaceuticaL
  • Tel:86-27-111111111111
  • Email:frank@newrisechem.com
Rhynchophylline 76-66-4
  • Purity:99%Packing: 200kg/bag FOB
  • Price:  
  • Time: 2021/10/26
Inquire