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Home> Encyclopedia >   /  Antineoplastic Agents  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Pharmaceutical  /  Pharmaceuticals and Biochemicals
MOLPORT-020-049-128 structure
MOLPORT-020-049-128 structure

MOLPORT-020-049-128

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
1. Names and Identifiers
1.1 Name
MOLPORT-020-049-128
1.2 Synonyms

MCULE-2596874110 n-[1-(2,5-dimethylthiophen-3-yl)-2-methylpropyl]methanesulfonamide Z1176884504

1.3 CAS No.
25316-40-9
1.4 CID
129626538
1.5 Molecular Formula
C11H14N2O (isomer)
1.6 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
1.7 InChkey
MWWSFMDVAYGXBV-BXPPNZEESA-N
1.8 Canonical Smiles
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.Cl
1.9 Isomers Smiles
C[C@@H]1[C@@H]([C@@H](C[C@H](O1)O[C@@H]2C[C@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.Cl
2. Properties
3.1 Melting point
216℃
3.1 Vapour pressure
9.64E-28mmHg at 25°C
3.1 Precise Quality
579.15100
3.1 PSA
206.07000
3.1 logP
1.50360
3. Safety and Handling
4.1 Symbol
GHS07;GHS08;
4.1 Signal Word
DANGER
4.1 Risk Statements
R45;R22
4.1 Safety Statements
S53;S45;S36/37/39;S22;S7/9
4.1 Hazard Declaration
H302; H315; H319; H350
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P201-P305 + P351 + P338-P308 + P313
4.1 WGK Germany
3
4.1 RTECS
QI9295900
4. 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

5. Computational chemical data
  • Molecular Weight:579.983g/mol
  • Molecular Formula:C11H14N2O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:579.1507385
  • Monoisotopic Mass:579.1507385
  • Complexity:977
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:7
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:206
  • 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
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