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N′,N′′-Bis(4-methoxyphenyl)-N,N-dimethylguanidine structure
N′,N′′-Bis(4-methoxyphenyl)-N,N-dimethylguanidine structure

N′,N′′-Bis(4-methoxyphenyl)-N,N-dimethylguanidine

Iupac Name:(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2-methylpropan-2-yl)oxy]propanoic acid
CAS No.:71989-33-8
Molecular Weight:383.444
1. Names and Identifiers
1.1 Name
N′,N′′-Bis(4-methoxyphenyl)-N,N-dimethylguanidine
1.2 Synonyms

Guanidine, N′,N′′-bis(4-methoxyphenyl)-N,N-dimethyl-

1.3 CAS No.
71989-33-8
1.4 CID
2724633
1.5 Molecular Formula
C11H14O4S (isomer)
1.6 Inchi
InChI=1S/C22H25NO5/c1-22(2,3)28-13-19(20(24)25)23-21(26)27-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,18-19H,12-13H2,1-3H3,(H,23,26)(H,24,25)/t19-/m0/s1
1.7 InChkey
REITVGIIZHFVGU-IBGZPJMESA-N
1.8 Canonical Smiles
CC(C)(C)OCC(C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
1.9 Isomers Smiles
CC(C)(C)OC[C@@H](C(=O)O)NC(=O)OCC1C2=CC=CC=C2C3=CC=CC=C13
2. Properties
3.1 Melting point
127-131 oC
3.1 Refractive index
24 ° (C=1, AcOEt)
3.1 Precise Quality
383.17300
3.1 PSA
84.86000
3.1 logP
4.18430
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
24/25-36/37/39-27-26
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:383.444g/mol
  • Molecular Formula:C11H14O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.5
  • Exact Mass:383.17327290
  • Monoisotopic Mass:383.17327290
  • Complexity:536
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:84.9
  • Heavy Atom Count:28
  • 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
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