{5-bromo-1-[(tert-butoxy)carbonyl]-1H-indol-2-yl}boronic acid

• ChemBase ID: 10770
• Molecular Formular: C13H15BBrNO4
• Molecular Mass: 339.9775
• Monoisotopic Mass: 339.02775037
• SMILES: n1(c(cc2cc(ccc12)Br)B(O)O)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1ccc2c(c1)cc(n2C(=O)OC(C)(C)C)B(O)O
• InChI: InChI=1S/C13H15BBrNO4/c1-13(2,3)20-12(17)16-10-5-4-9(15)6-8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3
• InChIKey: RBYTXZMVOGZESQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-bromo-1-[(tert-butoxy)carbonyl]-1H-indol-2-yl}boronic acid
• IUPAC Traditional name: 5-bromo-1-(tert-butoxycarbonyl)indol-2-ylboronic acid
• Synonyms: 5-bromo-1-(tert-butoxycarbonyl)-1H-indol-2-ylboronic acid; 5-Bromo-1-(tert-butoxycarbonyl)-1H-indol-2-yl boronic acid; 5-Bromo-1H-indole-2-boronic acid, N-BOC protected; 5-Bromo-N-(Boc)indole-2-boronic acid; 1-(tert-Butoxycarbonyl-5-bromo-1H-indol-2-yl)boronic acid; (N-Boc-5-bromo-2-indolyl)boronic acid; 5-Bromo-1-tert-butoxycarbonyl-1H-indole-2-boronic acid; 1-Boc-5-bromoindole-2-boronic acid; 1-(叔丁氧羰基-5-溴-1H-吲哚-2-基)硼酸; N-(Boc-5-溴-2-吲哚基)硼酸; 1-Boc-5-溴吲哚-2-硼酸

Database IDs

• CAS Number: 475102-13-7
• MDL Number: MFCD03701683
• PubChem SID: 24882851; 160974077
• PubChem CID: 2794714

CALCULATED PROPERTIES

• Acid pKa: 8.20348
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.459446
• LogD (pH = 7.4): 3.3971977
• Log P: 3.4603
• Molar Refractivity: 73.2656 cm^3
• Polarizability: 31.467379 Å^3
• Polar Surface Area: 71.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 °C (dec.)(lit.)

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C13H15BBrNO4

DETAILS

Sigma Aldrich - 637394

Packaging
1 g in glass bottle