CAS 215183-27-0 tert-Butyl ((5-bromothiophen-2-yl)methyl)carbamate (HCID 2779810)

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Basic information

CAS: 215183-27-0
Standard SMILES: CC(C)(C)OC(=O)NCc1ccc(Br)s1
InChIKey: CVNITIPQHIGCKI-UHFFFAOYSA-N
Molecular formula: C10H14BrNO2S
Average molar mass: 292.19 g/mol
Monoisotopic mass: 290.99286179

Names & identifiers

Preferred name: tert-Butyl ((5-bromothiophen-2-yl)methyl)carbamate
IUPAC: tert-butyl N-[(5-bromothiophen-2-yl)methyl]carbamate
English name: tert-Butyl N-[(5-bromo-2-thienyl)methyl]carbamate
Molecular formula: C10H14BrNO2S
Molecular weight: 292.19

Names & synonyms

215183-27-0tert-Butyl ((5-bromothiophen-2-yl)methyl)carbamatetert-butyl N-[(5-bromo-2-thienyl)methyl]carbamatetert-butyl N-[(5-bromothiophen-2-yl)methyl]carbamate(5-Bromo-thiophen-2-ylmethyl)-carbamic acid tert-butyl esterMFCD036597152-[(Boc-amino)methyl]-5-bromothiopheneN-Boc-5-bromothiophen-2-methanaminetert-Butyl [(5-bromothiophen-2-yl)methyl]carbamatetert-butyl (5-bromothiophen-2-yl)methylcarbamateSCHEMBL352926DTXSID50381558

Show more names

N-Boc-5-bromothiophene-2-methylamineN-[(5-Bromo-2-thienyl)methyl]carbamate tert-butyl esterN-[(5-bromo-2-thiophenyl)methyl]carbamic acid tert-butyl esterN-[(5-bromo-2-thiophene)methyl]aminomacetic acidtertbutyl ester

CVNITIPQHIGCKI-UHFFFAOYSA-NAKOS009159438SB35414PS-11254SY040407DB-015611CS-03127032-[(Boc-amino)methyl]-5-bromothiophene, 96%

Database identifiers

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 66.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 15
Formal charge: 0
Complexity: 230

Physicochemical properties

Melting point: 51 °C · 51 °C
Boiling point: 371.048 · 371.048±32.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.416 · 1.416±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
Flash point: 110 ℃ · >110℃
storage temp.: 2 · Storage temp. 2-8°C
form: solid
pka: 11.485 · 11.485±0.46(predicted)
color: Light brown
InChI: 1S/C10H14BrNO2S/c1-10(2,3)14-9(13)12-6-7-4-5-8(11)15-7/h4-5H,6H2,1-3H3,(H,12,13)
InChIKey: CVNITIPQHIGCKI-UHFFFAOYSA-N
SMILES: CC(C)(C)OC(=O)NCc1ccc(Br)s1
CAS DataBase Reference: 215183 · 215183-27-0
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning