CAS 1420478-88-1 (S)-Benzyl 2-(8-amino-1-bromoimidazo(1,5-a)pyrazin-3-yl)pyrrolidine-1-carboxylate (HCID 71233875)

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Basic information

CAS: 1420478-88-1
Standard SMILES: Nc1nccn2c([C@@H]3CCCN3C(=O)OCc3ccccc3)nc(Br)c12
InChIKey: DLXYYJDQLZHBNU-ZDUSSCGKSA-N
Molecular formula: C18H18BrN5O2
Average molar mass: 416.3 g/mol
Monoisotopic mass: 415.06438692

Names & identifiers

Preferred name: (S)-Benzyl 2-(8-amino-1-bromoimidazo(1,5-a)pyrazin-3-yl)pyrrolidine-1-carboxylate
IUPAC: benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate
English name: (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-1-Pyrrolidinecarboxylic acid phenylmethyl ester
Molecular formula: C18H18BrN5O2
Molecular weight: 416.27

Names & synonyms

(S)-benzyl 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate1-Pyrrolidinecarboxylic acid, 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)-, phenylmethyl ester, (2S)-1-PYRROLIDINECARBOXYLIC ACID, 2-(8-AMINO-1-BROMOIMIDAZO(1,5-A)PYRAZIN-3-YL)-, PHENYLMETHYL ESTER, (2S)-(S)-Benzyl 2-(8-amino-1-bromoimidazo(1,5-a)pyrazin-3-yl)pyrrolidine-1-carboxylateRefChem:408103817-665-51420478-88-1benzyl (2S)-2-{8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl}pyrrolidine-1-carboxylateMFCD30184899benzyl (2S)-2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylateBenzyl (2S)-2-{8-amino-1-bromoimidazo[1,5-a]pyrazin-3-ylpyrrolidine-1-carboxylateC18H18BrN5O2

Show more names

EOS-60755ACP-196-1Acalabrutinib Intermediate 1(S)-Benzyl 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin(S)-Benzyl 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrr...(S)-benzyl 2-(8-amino-1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 85.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 26
Formal charge: 0
Complexity: 504

Physicochemical properties

Density: 1 · 1+-.0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 4.67 · 4.67±0.30(Predicted)
Appearance: Light brown to brown Solid
optical activity: 21.7 ° · 21.7°(C=0.01g/mL, DMF, 20°C, 589nm)
InChI: InChI=1S/C18H18BrN5O2/c19-15-14-16(20)21-8-10-24(14)17(22-15)13-7-4-9-23(13)18(25)26-11-12-5-2-1-3-6-12/h1-3,5-6,8,10,13H,4,7,9,11H2,(H2,20,21)/t13-/m0/s1
InChIKey: DLXYYJDQLZHBNU-ZDUSSCGKSA-N
SMILES: N1(C(OCC2=CC=CC=C2)=O)CCC[C@H]1C1N2C=CN=C(N)C2=C(Br)N=1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338