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Carbamic acid,N-[(1S)-1-(1-methylethyl)-2-propyn-1-yl]-, 1,1-dimethylethyl ester structure
Carbamic acid,N-[(1S)-1-(1-methylethyl)-2-propyn-1-yl]-, 1,1-dimethylethyl ester structure

Carbamic acid,N-[(1S)-1-(1-methylethyl)-2-propyn-1-yl]-, 1,1-dimethylethyl ester

Iupac Name:methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
CAS No.:50-55-5
Molecular Weight:608.6787
1. Names and Identifiers
1.1 Name
Carbamic acid,N-[(1S)-1-(1-methylethyl)-2-propyn-1-yl]-, 1,1-dimethylethyl ester
1.2 Synonyms

(3S)-N-(tert-Butyloxycarbonyl)-4-methyl-1-pentyne-3-amine 143327-78-0 AB76169 Carbamic acid, [(1S)-1-(1-methylethyl)-2-propynyl]-, 1,1-dimethylethyl ester Carbamic acid, [1-(1-methylethyl)-2-propynyl]-, 1,1-dimethylethyl ester, (S)- Carbamicacid, [(1S)-1-(1-methylethyl)-2-propynyl]-, 1,1-dimethylethyl ester (9CI) tert-butyl [(1S)-1-isopropylprop-2-yn-1-yl]carbamate

1.3 CAS No.
50-55-5
1.4 CID
5770
1.5 Inchi
InChI=1/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
1.6 InChkey
QEVHRUUCFGRFIF-UHFFFAOYSA-N
1.7 Canonical Smiles
COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
1.8 Isomers Smiles
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC
(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
2. 3D Conformer
3. Properties
3.1 Density
0.929 g/mL at 25 °C
3.2 Melting Point
265℃ (dec.)
3.3 Refractive Index
177 ° (C=1, DMF)
4. Safety and Handling
4.1 Risk Statements
R10;R36;R67
4.2 Safety Statements
S26
4.3 Hazard Note
H302
4.4 PackingGroup
II
4.5 Transport
UN 1219
5. 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

6. Computational chemical data
  • Molecular Weight:608.6787g/mol
  • Molecular Formula:
  • Exact Mass:608.273381
  • Monoisotopic Mass:608.273381
  • Complexity:1000
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:10
  • Topological Polar Surface Area:118
  • Heavy Atom Count:44
  • 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:1
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