tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate

HCID 18525862

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Basic information

CAS: 864771-44-8
Standard SMILES: CC(C)(C)OC(=O)n1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21
InChIKey: MMXDKXUKSKMROG-UHFFFAOYSA-N
Molecular formula: C18H25BN2O4
Average molar mass: 344.2 g/mol
Monoisotopic mass: 344.19073768

Names & identifiers

Preferred name: tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate
IUPAC: tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate
English name: tert-Butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate
Molecular formula: C18H25BN2O4
Molecular weight: 344.21

Names & synonyms

864771-44-8TERT-BUTYL 5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-INDAZOLE-1-CARBOXYLATEDTXSID40594615RefChem:383651DTXCID30545378tert-butyl 5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole-1-carboxylate1-Boc-5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazoleMFCD08437629tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate1-BOC-1H-INDALZOLE-5-BORONIC ACID PINACOL ESTERSCHEMBL7606641-BOC-INDAZOLE-5-BORONIC ACID PINACOL ESTER

Show more names

2-(1-Bo1-Boc-indazolyl-5-boronic Acid Pinacol Ester1-Boc-1H-indalzole-5-boronic acid picol ester1H-Indazole-5-boronic acid pinacol ester, N1-BOC protected1-(tert-Butoxycarbonyl)indazolyl-5-boronic Acid Pinacol Ester1-Boc-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)indazole1-(tert-Butoxycarbonyl)-1H-indazole-5-boronic acid pinacol ester

5-(4,4,5,5-TETRAMETHYL-[1,3,2]DIOXABOROLAN-2-YL)-INDAZOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER(1-(TERT-BUTOXYCARBONYL)-1H-INDAZOL-5-YL)BORONIC ACID PINACOL ESTERAM852861-BOC-1H-INDAZOLE-5-BORONIC ACID PINACOL ESTERCHEMBL3236908SCHEMBL29586370MMXDKXUKSKMROG-UHFFFAOYSA-NAKOS005259549

Database identifiers

CAS: 864771-44-8
PubChem CID: 18525862
DTXSID: DTXSID40594615
ChEMBL: CHEMBL3236908

Properties

Computed structural properties

Topological polar surface area: 62.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 25
Formal charge: 0
Complexity: 516

Physicochemical properties

Melting point: 110 °C · 110 °C
Boiling point: 461.4 · 461.4±37.0 °C(Predicted)
Density: 1.13 · 1.13±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: -1.48 · -1.48±0.30(Predicted)
form: solid
Appearance: White to off-white Solid
InChI: 1S/C18H25BN2O4/c1-16(2,3)23-15(22)21-14-9-8-13(10-12(14)11-20-21)19-24-17(4,5)18(6,7)25-19/h8-11H,1-7H3
InChIKey: MMXDKXUKSKMROG-UHFFFAOYSA-N
SMILES: CC1(C)C(C)(C)OB(C2=CC=C3N(C(OC(C)(C)C)=O)N=CC3=C2)O1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 22 · 22-26-36/37/39
WGK Germany: 3 · WGK 3
HS Code: 2933998090 · 2933998090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral