2-Propenoic acid,3-phenyl-,(2S,3aS,4aR,6S,8S,8aS,9R,10R)-2,8,9,10-tetrakis(acetyloxy)-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydro-3a-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-5-methylenebenz[f]azulen-6-ylester, (2E)- structure

3D Mol Similar

2-Propenoic acid,3-phenyl-,(2S,3aS,4aR,6S,8S,8aS,9R,10R)-2,8,9,10-tetrakis(acetyloxy)-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydro-3a-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-5-methylenebenz[f]azulen-6-ylester, (2E)-

Iupac Name：disodium;4-amino-3-[(4-nitrophenyl)diazenyl]-5-oxo-6-(phenylhydrazinylidene)naphthalene-2,7-disulfonate

CAS No.: 1064-48-8

Molecular Weight：616.487

Modify Date.: 2022-03-11 05:06

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1. Names and Identifiers

1.1 Name: 2-Propenoic acid,3-phenyl-,(2S,3aS,4aR,6S,8S,8aS,9R,10R)-2,8,9,10-tetrakis(acetyloxy)-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydro-3a-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-5-methylenebenz[f]azulen-6-ylester, (2E)-
1.2 Synonyms: (-)-Taxuspin J 2-Propenoicacid, 3-phenyl-,2,8,9,10-tetrakis(acetyloxy)-2,3,3a,4,4a,5,6,7,8,8a,9,10-dodecahydro-3a-(1-hydroxy-1-methylethyl)-1,8a-dimethyl-5-methylenebenz[f]azulen-6-ylester, [2S-[2a,3ab,4aa,6a(E),8b,8ab,9a,10b]]- Taxuspin J Taxuspine J

1.3 CAS No.: 1064-48-8

1.4 CID: 135442942

1.5 Molecular Formula: C₈H₁₃NO₃ (isomer)

1.6 Inchi: InChI=1S/C22H16N6O9S2.2Na/c23-19-18-12(11-17(39(35,36)37)21(22(18)29)27-24-13-4-2-1-3-5-13)10-16(38(32,33)34)20(19)26-25-14-6-8-15(9-7-14)28(30)31;;/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2

1.7 InChkey: AOMZHDJXSYHPKS-UHFFFAOYSA-L

1.8 Canonical Smiles: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)[N+](=O)[O-])N)O.[Na+].[Na+]

1.9 Isomers Smiles: C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC4=CC=C(C=C4)[N+](=O)[O-])N)O.[Na+].[Na+]

2. Properties

3.1 Density: 1.65

3.1 Melting point: 275 C

3.1 Vapour pressure: 4.85X10-29 mm Hg at 25 °C (est)

3.1 Precise Quality: 616.005920

3.1 PSA: 272.67000

3.1 logP: 7.94080

3. Safety and Handling

4.1 Symbol: GHS02, GHS07

4.1 Signal Word: Warning

4.1 Risk Statements: 43

4.1 Safety Statements: S24/25

4.1 Hazard Declaration: H226-H315-H319-H336

4.1 RIDADR: 25kgs

4.1 Caution Statement: P261-P305 + P351 + P338

4.1 WGK Germany: 3

4.1 RTECS: QJ6196000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1B

Specific target organ toxicity \u2013 repeated exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H317 May cause an allergic skin reaction H372 Causes damage to organs through prolonged or repeated exposure
Precautionary statement(s)
Prevention	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. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	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. P314 Get medical advice/attention if you feel unwell.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight: 616.487g/mol
Molecular Formula: C_₈H_₁₃NO_₃
Compound Is Canonicalized: True
XLogP3-AA:
Exact Mass: 616.00590696
Monoisotopic Mass: 616.00590696
Complexity: 1110
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 2
Hydrogen Bond Acceptor Count: 14
Topological Polar Surface Area: 273
Heavy Atom Count: 41
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 3

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