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N,N-Diethyl-N'-(6-methyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine structure
N,N-Diethyl-N'-(6-methyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine structure

N,N-Diethyl-N'-(6-methyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine

Iupac Name:2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid
CAS No.: 135062-02-1
Molecular Weight:452.58600
Modify Date.: 2022-03-17 13:48
1. Names and Identifiers
1.1 Name
N,N-Diethyl-N'-(6-methyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine
1.2 Synonyms

N,N-Diethyl-N'-(6-methyl-1,3-benzothiazol-2-yl)ethane-1,2-diamine

1.3 CAS No.
135062-02-1
1.4 CID
65981
1.5 Molecular Formula
C8H11N (isomer)
1.6 Inchi
InChI=1S/C27H36N2O4/c1-4-33-25-17-20(12-13-22(25)27(31)32)18-26(30)28-23(16-19(2)3)21-10-6-7-11-24(21)29-14-8-5-9-15-29/h6-7,10-13,17,19,23H,4-5,8-9,14-16,18H2,1-3H3,(H,28,30)(H,31,32)/t23-/m0/s1
1.7 InChkey
FAEKWTJYAYMJKF-QHCPKHFHSA-N
1.8 Canonical Smiles
CCOC1=C(C=CC(=C1)CC(=O)NC(CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O
1.9 Isomers Smiles
CCOC1=C(C=CC(=C1)CC(=O)N[C@@H](CC(C)C)C2=CC=CC=C2N3CCCCC3)C(=O)O
2. Properties
3.1 Melting point
129-130.2°C
3.1 Refractive index
1.567
3.1 Flash Point
253.7±27.3 °C (Predicted)
3.1 Vapour pressure
5E-19mmHg at 25°C
3.1 Precise Quality
452.26800
3.1 PSA
78.87000
3.1 logP
5.67580
3. Safety and Handling
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
2
4.1 RTECS
000000033825
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 2

Reproductive toxicity, Additional category for effects on or via lactation

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H361 Suspected of damaging fertility or the unborn child

H362 May cause harm to breast-fed children

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P263 Avoid contact during pregnancy and while nursing.

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

Response

P308+P313 IF exposed or concerned: Get medical advice/ attention.

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: 452.58600g/mol
  • Molecular Formula: C8H11N
  • Compound Is Canonicalized: True
  • XLogP3-AA: 5.2
  • Exact Mass: 452.26750763
  • Monoisotopic Mass: 452.26750763
  • Complexity: 619
  • Rotatable Bond Count: 10
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 78.9
  • Heavy Atom Count: 33
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgAQCAAADSzhmAYyzoPABgCIAiXSWACCCAAlIgAIiIEObMgMJzbE9ZuGeWjl9hHI+YeY3PLOQAABAAAKAACAAAIAABQAAAAAAAAAAA==
7. Realated Product Infomation