Basic information
- CAS
1306763-31-4- Standard SMILES
CC(C)(C)OC(=O)N[C@H]1CCc2c(C#N)cccc21- InChIKey
LBHMMDUJKBJVQI-ZDUSSCGKSA-N- Molecular formula
- C15H18N2O2
- Average molar mass
- 258.32 g/mol
- Monoisotopic mass
- 258.13682782
Overview
See also: Boc-(S)-ozamine (annotation moved to).
Names & identifiers
- Preferred name
- Carbamic acid, N-[(1S)-4-cyano-2,3-dihydro-1H-inden-1-yl]-, 1,1-dimethylethyl ester
- IUPAC
- tert-butyl N-[(1S)-4-cyano-2,3-dihydro-1H-inden-1-yl]carbamate
- English name
- (S)-tert-butyl (4-cyano-2,3-dihydro-1H-inden-1-yl)carbamate
- Molecular formula
- C15H18N2O2
- Molecular weight
- 258.32
Names & synonyms
Carbamic acid, N-[(1S)-4-cyano-2,3-dihydro-1H-inden-1-yl]-, 1,1-dimethylethyl esterCarbamic acid, N-((1S)-4-cyano-2,3-dihydro-1H-inden-1-yl)-, 1,1-dimethylethyl esterRefChem:5739651306763-31-4tert-butyl N-[(1S)-4-cyano-2,3-dihydro-1H-inden-1-yl]carbamate(S)-1-(Boc-amino)-2,3-dihydro-1H-indene-4-carbonitrileMFCD20257779Ozanimod intermediatestert-butyl (s)-(4-cyano-2,3-dihydro-1h-inden-1-yl)carbamate(S)-tert-butyl (4-cyano-2,3-dihydro-1H-inden-1-yl)carbamateAMY16599SCHEMBL2195080
Show more names
Anti-MSOZAN-007CPD3774-A5Ozanimod intermediate54. Osimertinib mesylateN-[(1S)-4-Cyano-2,3-dihydro-1H-inden-1-yl]carbamic acid 1,1-...
SCHEMBL29730366LBHMMDUJKBJVQI-ZDUSSCGKSA-NDTXSID901130368AKOS037630869AC-29954AS-30141SY235765DB-110561
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 62.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 391
Physicochemical properties
- Boiling point
- 411.9 · 411.9±44.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 11.86 · 11.86±0.20(Predicted)
- Appearance
- white solid
- InChI
- InChI=1S/C15H18N2O2/c1-15(2,3)19-14(18)17-13-8-7-11-10(9-16)5-4-6-12(11)13/h4-6,13H,7-8H2,1-3H3,(H,17,18)/t13-/m0/s1
- InChIKey
- LBHMMDUJKBJVQI-ZDUSSCGKSA-N
- SMILES
- C(OC(C)(C)C)(=O)N[C@@H]1C2=C(C(C#N)=CC=C2)CC1
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses(R)-tert-butyl (4-cyano-2,3-dihydro-1H-inden-1-yl)carbamate is an amine derivative and can be used as a chiral reagent.
Upstream & downstream products
Upstream raw materials
Suppliers80 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
上海策嵘生物科技有限公司[email protected]
南京迪恩赛尔生物科技有限公司19951952469 · [email protected]
成都市久鼎化学技术有限公司18584079237 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
四川泰恩康制药有限公司18048107717 15102825326 · [email protected]
Baoji Guokang Healthchem co.,ltd+8615604608665 15604608665 · [email protected]
南京道尔顿化学技术有限公司18913360273; 15051832550 · [email protected]
Related reactions
4 records
Compound notes
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