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4-Methyl-6-nitroindazle structure
4-Methyl-6-nitroindazle structure

4-Methyl-6-nitroindazle

Iupac Name:(6S)-N-[4-amino-1-[[(3R)-1-[[4-amino-1-oxo-1-[[(18R,21S)-6,9,18-tris(2-aminoethyl)-15-benzyl-3-[(1R)-1-hydroxyethyl]-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]amino]butan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]-6-methyloctanamide
CAS No.: 1405-20-5
Molecular Weight:1203.499
Modify Date.: 2022-03-24 12:16
1. Names and Identifiers
1.1 Name
4-Methyl-6-nitroindazle
1.2 Synonyms

4-Methyl-6-nitroindazle 4-Methyl-6-nitroindazole

1.3 CAS No.
1405-20-5
1.4 CID
71751723
1.5 Molecular Formula
C18H19ClN4 (isomer)
1.6 Inchi
InChI=1S/C56H98N16O13/c1-7-32(4)13-11-12-16-44(75)63-36(17-23-57)51(80)72-46(34(6)74)56(85)68-39(20-26-60)48(77)67-41-22-28-62-55(84)45(33(5)73)71-52(81)40(21-27-61)65-47(76)37(18-24-58)66-53(82)42(29-31(2)3)69-54(83)43(30-35-14-9-8-10-15-35)70-49(78)38(19-25-59)64-50(41)79/h8-10,14-15,31-34,36-43,45-46,73-74H,7,11-13,16-30,57-61H2,1-6H3,(H,62,84)(H,63,75)(H,64,79)(H,65,76)(H,66,82)(H,67,77)(H,68,85)(H,69,83)(H,70,78)(H,71,81)(H,72,80)/t32-,33+,34+,36?,37?,38+,39?,40?,41-,42?,43?,45?,46?/m0/s1
1.7 InChkey
WQVJHHACXVLGBL-XUEDPNQNSA-N
1.8 Canonical Smiles
CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O
1.9 Isomers Smiles
CC[C@H](C)CCCCC(=O)NC(CCN)C(=O)NC([C@@H](C)O)C(=O)NC(CCN)C(=O)N[C@H]1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)[C@H](NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)[C@@H](C)O
2. Properties
3.1 Melting point
217-220°C (dec.)
3.1 Boiling point
199.2±13.0 °C(Predicted)
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
1300.72000
3.1 PSA
573.64000
3.1 logP
2.54990
3.1 Solubility
Very 微溶 (0.21 g/L) (25 oC),
3.2 pKa
11.55±0.40(Predicted)
3. Safety and Handling
4.1 Symbol
GHS07;
4.1 Signal Word
Warning
4.1 Risk Statements
R22
4.1 Safety Statements
S22;S24/25
4.1 Packing Group
III
4.1 Hazard Class
6.1(b)
4.1 Hazard Declaration
H302
4.1 RIDADR
3249
4.1 Caution Statement
P301 + P312 + P330
4.1 WGK Germany
3
4.1 RTECS
TR1150000
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: 1203.499g/mol
  • Molecular Formula: C18H19ClN4
  • Compound Is Canonicalized: True
  • XLogP3-AA: -2.5
  • Exact Mass: 1202.74992724
  • Monoisotopic Mass: 1202.74992724
  • Complexity: 2150
  • Rotatable Bond Count: 29
  • Hydrogen Bond Donor Count: 18
  • Hydrogen Bond Acceptor Count: 18
  • Topological Polar Surface Area: 491
  • Heavy Atom Count: 85
  • Defined Atom Stereocenter Count: 5
  • Undefined Atom Stereocenter Count: 8
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADcfB//AAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADTzhmAYyAILAAgCIAiFSEAACAAAgAAAIiIGIAIgKcDaA0TGUYAAitgCYiAcciMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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