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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:6-[4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-(3,5-dimethylpiperidin-1-yl)ethyl]-16-ethyl-4-hydroxy-15-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione;phosphoric acid
CAS No.:137330-13-3
Molecular Weight:967.141
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.
137330-13-3
1.3 CID
53394894
1.4 Molecular Formula
C10H16 (isomer)
1.5 Inchi
InChI=1S/C46H80N2O13.H3O4P/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45;1-5(2,3)4/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3;(H3,1,2,3,4)
1.6 InChkey
NESIVXZOSKKUDP-UHFFFAOYSA-N
1.7 Canonical Smiles
CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC.OP(=O)(O)O
1.8 Isomers Smiles
CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)O)N(C)C)O)CCN3CC(CC(C3)C)C)C)C)COC4C(C(C(C(O4)C)O)OC)OC.OP(=O)(O)O
2. Properties
3.1 Density
1.77±0.1 g/cm3(Predicted)
3.1 Melting point
130-135°C
3.1 Boiling point
413.6±30.0 °C(Predicted)
3.1 Refractive index
1.578
3.1 Vapour pressure
2.91E-11mmHg at 25°C
3.1 Precise Quality
966.54300
3.1 PSA
273.72000
3.1 logP
2.35070
3.1 pKa
14.34±0.70(Predicted)
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Respiratory sensitization, Category 1

Specific target organ toxicity \u2013 repeated exposure, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

H332 Harmful if inhaled

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

H373 May cause damage to organs through prolonged or repeated exposure

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P271 Use only outdoors or in a well-ventilated area.

P284 [In case of inadequate ventilation] wear respiratory protection.

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

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

4. Computational chemical data
  • Molecular Weight:967.141g/mol
  • Molecular Formula:C10H16
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:966.54293618
  • Monoisotopic Mass:966.54293618
  • Complexity:1470
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:7
  • Hydrogen Bond Acceptor Count:19
  • Topological Polar Surface Area:264
  • Heavy Atom Count:66
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:19
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:2
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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