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Urea, N-[1,1'-biphenyl]-4-yl-N'-[1-[2-(dimethylamino)ethyl]-1H-indol-5-yl]- structure
Urea, N-[1,1'-biphenyl]-4-yl-N'-[1-[2-(dimethylamino)ethyl]-1H-indol-5-yl]- structure

Urea, N-[1,1'-biphenyl]-4-yl-N'-[1-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-

Iupac Name:2-[(11Z)-11-[3-(dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CAS No.:140462-76-6
Molecular Weight:373.87316
1. Names and Identifiers
1.1 Name
Urea, N-[1,1'-biphenyl]-4-yl-N'-[1-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-
1.2 CAS No.
140462-76-6
1.3 CID
5282402
1.4 Molecular Formula
C10H16 (isomer)
1.5 Inchi
InChI=1S/C21H23NO3.ClH/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24;/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24);1H/b18-8-;
1.6 InChkey
HVRLZEKDTUEKQH-NOILCQHBSA-N
1.7 Canonical Smiles
CN(C)CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O.Cl
1.8 Isomers Smiles
CN(C)CC/C=C\1/C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O.Cl
2. Properties
3.1 Density
1.77±0.1 g/cm3(Predicted)
3.1 Melting point
242-245?C
3.1 Boiling point
413.6±30.0 °C(Predicted)
3.1 Vapour pressure
9.65E-13mmHg at 25°C
3.1 Precise Quality
373.14400
3.1 PSA
49.77000
3.1 logP
4.39150
3.1 pKa
14.34±0.70(Predicted)
3. Safety and Handling
4.1 Symbol
GHS06;GHS09;
4.1 Signal Word
DANGER
4.1 Risk Statements
25-50
4.1 Safety Statements
45-61
4.1 Hazard Declaration
H301; H400
4.1 RIDADR
UN 2811 6.1 / PGIII
4.1 Caution Statement
P273-P301 + P310
4.1 WGK Germany
3
4.1 RTECS
HQ4135060
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

Response

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

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

P330 Rinse mouth.

P391 Collect spillage.

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:373.87316g/mol
  • Molecular Formula:C10H16
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:373.1444713
  • Monoisotopic Mass:373.1444713
  • Complexity:488
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:49.8
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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