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Home> Hot Product Listed 1   > 1-(3-(2-AMINOPHENYLAMINO)PROPYL)PYRROLIDIN-2-ONE
25316-40-9 structure

1-(3-(2-AMINOPHENYLAMINO)PROPYL)PYRROLIDIN-2-ONE

Iupac Name:(7R,9R)-7-[(2S,4R,5R,6R)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochloride
CAS No.:25316-40-9
Molecular Weight:579.983
Molecular Formula:C5H8N2O2 (isomer)
Names and Identifiers
Synonyms

1-[3-(2-aminoanilino)propyl]pyrrolidin-2-one DTXSID00592910

Inchi
InChI=1S/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10-,13-,15-,17-,22+,27-;/m1./s1
InChkey
MWWSFMDVAYGXBV-BXPPNZEESA-N
Canonical Smiles
CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O.Cl
Isomers Smiles
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C(C4=C(C(=C23)O)C(=O)C5=
C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O
Properties
Melting Point
216℃
Vapour
9.64E-28mmHg at 25°C
Safety and Handling
Risk Statements
R45;R22
Safety Statements
S53;S45;S36/37/39;S22;S7/9
Hazard Note
H302; H315; H319; H350
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Carcinogenicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H350 May cause cancer

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

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

Response

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

P330 Rinse mouth.

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:579.983g/mol
  • Molecular Formula:C5H8N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:579.151
  • Monoisotopic Mass:579.151
  • Complexity:977
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:7
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:206A^2
  • Heavy Atom Count:40
  • Defined Atom Stereocenter Count:6
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB6PAAEAAAAAAAAAAAAAAAAAAAAAAA0YMGCAAAAAADBQAAAHgAQCAAADHzxmAcyDoBABgCI AqBSAAICCAAkIAAIiIFGCMgfNzaGtRqicWAn8BEPuYfL7PzOwQADAAAYAADCAAYQADAAAAAAAAAA AA==
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