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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Pharmaceuticals and Biochemicals  /  Pharmaceutical  /  Antineoplastic Agents  /  Organic Intermediate
1-Dodecanesulfonic acid, 2(3-,4-,5-,6 or 7)-hydroxy- structure
1-Dodecanesulfonic acid, 2(3-,4-,5-,6 or 7)-hydroxy- structure

1-Dodecanesulfonic acid, 2(3-,4-,5-,6 or 7)-hydroxy-

Iupac Name:methanesulfonic acid;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CAS No.:220127-57-1
Molecular Weight:589.715
1. Names and Identifiers
1.1 Name
1-Dodecanesulfonic acid, 2(3-,4-,5-,6 or 7)-hydroxy-
1.2 Synonyms

1-Dodecanesulfonicacid,2(3-,4-,5-,6or7)-hydroxy-

1.3 CAS No.
220127-57-1
1.4 CID
123596
1.5 Molecular Formula
C10H9NO7S2.C6H7NO3S.C6H7N.Unspecified (isomer)
1.6 Inchi
InChI=1S/C29H31N7O.CH4O3S/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;1-5(2,3)4/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);1H3,(H,2,3,4)
1.7 InChkey
YLMAHDNUQAMNNX-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5.CS(=O)(=O)O
1.9 Isomers Smiles
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5.CS(=O)(=O)O
2. Properties
3.1 Melting point
217-227°C
3.1 Refractive index
n20/D 1.401(lit.)
3.1 Precise Quality
589.24700
3.1 PSA
149.03000
3.1 logP
5.19690
3. Safety and Handling
4.1 Symbol
GHS07;
4.1 Signal Word
Warning
4.1 Risk Statements
22
4.1 Safety Statements
22
4.1 Packing Group
II
4.1 Hazard Class
3
4.1 Hazard Declaration
H302
4.1 RIDADR
UN 1993 3/PG 2
4.1 Caution Statement
P301 + P312 + P330
4.1 WGK Germany
3
4.1 RTECS
CV5520550
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

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

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:589.715g/mol
  • Molecular Formula:C10H9NO7S2.C6H7NO3S.C6H7N.Unspecified
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:589.24712380
  • Monoisotopic Mass:589.24712380
  • Complexity:799
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:149
  • Heavy Atom Count:42
  • 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:2
6. Question & Answer
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