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

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1. Names and Identifiers

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

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

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4. Computational chemical data

Molecular Weight：967.141g/mol
Molecular Formula：C_₁₀H_₁₆
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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