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benzyl 2-(((benzyloxy)carbonyl)amino)-3-(1,4,7,10-tetraazacyclododecan-1-yl)propanoate structure
benzyl 2-(((benzyloxy)carbonyl)amino)-3-(1,4,7,10-tetraazacyclododecan-1-yl)propanoate structure

benzyl 2-(((benzyloxy)carbonyl)amino)-3-(1,4,7,10-tetraazacyclododecan-1-yl)propanoate

Iupac Name:(2R,3R)-2,3-dihydroxybutanedioic acid;N,N-dimethyl-2-[6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]acetamide
CAS No.: 99294-93-6
Molecular Weight:457.483
Modify Date.: 2022-06-11 12:47
1. Names and Identifiers
1.1 Name
benzyl 2-(((benzyloxy)carbonyl)amino)-3-(1,4,7,10-tetraazacyclododecan-1-yl)propanoate
1.2 CAS No.
99294-93-6
1.3 CID
57487
1.4 Molecular Formula
C31H22Br2S6 (isomer)
1.5 Inchi
InChI=1S/C19H21N3O.C4H6O6/c1-13-5-8-15(9-6-13)19-16(11-18(23)21(3)4)22-12-14(2)7-10-17(22)20-19;5-1(3(7)8)2(6)4(9)10/h5-10,12H,11H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
1.6 InChkey
NYVVVBWEVRSKIU-LREBCSMRSA-N
1.7 Canonical Smiles
CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C.C(C(C(=O)O)O)(C(=O)O)O
1.8 Isomers Smiles
CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
2. Properties
3.1 Density
1.2±0.1 g/cm3 (Predicted)
3.1 Melting point
196 deg C /Zolpidem/
3.1 Precise Quality
457.18500
3.1 PSA
152.67000
3.1 logP
1.12620
3. Safety and Handling
4.1 Symbol
GHS02, GHS06, GHS08
4.1 Signal Word
Danger
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
26-36
4.1 Hazard Declaration
H225-H301 + H311 + H331-H370
4.1 RIDADR
UN1230 - class 3 - PG 2 - Methanol, solution
4.1 Caution Statement
P210-P260-P280-P301 + P310-P311
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

Response

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

P330 Rinse mouth.

P391 Collect spillage.

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: 457.483g/mol
  • Molecular Formula: C31H22Br2S6
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 457.18490021
  • Monoisotopic Mass: 457.18490021
  • Complexity: 551
  • Rotatable Bond Count: 6
  • Hydrogen Bond Donor Count: 4
  • Hydrogen Bond Acceptor Count: 8
  • Topological Polar Surface Area: 153
  • Heavy Atom Count: 33
  • Defined Atom Stereocenter Count: 2
  • 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: AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgAACAAADBzhnwY/uJ8MGgCoAzf3fAKCgC0xEqAJ2CF4dJiJeP7A3ZGUYAhtogLJyCdfiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation