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
skype