2-(4-bromophenyl)-2-{4-[(tert-butoxy)carbonyl]-1,4-diazepan-1-yl}acetic acid

• ChemBase ID: 88881
• Molecular Formular: C18H25BrN2O4
• Molecular Mass: 413.3061
• Monoisotopic Mass: 412.09976929
• SMILES: N1(CCN(C(=O)OC(C)(C)C)CCC1)C(c1ccc(cc1)Br)C(=O)O
• Canonical SMILES: Brc1ccc(cc1)C(N1CCCN(CC1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(24)21-10-4-9-20(11-12-21)15(16(22)23)13-5-7-14(19)8-6-13/h5-8,15H,4,9-12H2,1-3H3,(H,22,23)
• InChIKey: MULAGSYVTBFWGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-2-{4-[(tert-butoxy)carbonyl]-1,4-diazepan-1-yl}acetic acid
• IUPAC Traditional name: (4-bromophenyl)[4-(tert-butoxycarbonyl)-1,4-diazepan-1-yl]acetic acid
• Synonyms: [4-Bromophenyl][4-(tert-butoxycarbonyl)-1,4-diazepan-1-yl]acetic acid; (4-Bromophenyl)(4-Boc-1,4-diazepan-1-yl)acetic acid; (4-溴苯基)(4-叔丁氧基羰基-1,4-二叠氮烷-1-基)乙酸

Database IDs

• CAS Number: 834884-94-5
• MDL Number: MFCD07776864
• PubChem SID: 162075779
• PubChem CID: 44119423

CALCULATED PROPERTIES

• Acid pKa: 0.5542521
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.46666393
• LogD (pH = 7.4): 0.10435013
• Log P: 0.47580692
• Molar Refractivity: 98.6693 cm^3
• Polarizability: 38.47537 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179-183 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H25BrN2O4

DETAILS

Sigma Aldrich - 666076

Packaging
1 g in glass bottle