(2R)-2-amino-N-(5-bromo-1H-indol-3-yl)propanamide; trifluoroacetic acid

• ChemBase ID: 130896
• Molecular Formular: C13H13BrF3N3O3
• Molecular Mass: 396.1598296
• Monoisotopic Mass: 395.00923795
• SMILES: C[C@H](C(=O)Nc1c[nH]c2c1cc(cc2)Br)N.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.C[C@H](C(=O)Nc1c[nH]c2c1cc(Br)cc2)N
• InChI: InChI=1S/C11H12BrN3O.C2HF3O2/c1-6(13)11(16)15-10-5-14-9-3-2-7(12)4-8(9)10;3-2(4,5)1(6)7/h2-6,14H,13H2,1H3,(H,15,16);(H,6,7)/t6-;/m1./s1
• InChIKey: WHHOFWHQZNCRPY-FYZOBXCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-N-(5-bromo-1H-indol-3-yl)propanamide; trifluoroacetic acid
• IUPAC Traditional name: (2R)-2-amino-N-(5-bromo-1H-indol-3-yl)propanamide; trifluoroacetic acid
• Synonyms: Blue-amido-D-alanine; N-(5-Bromo-3-indolyl)-D-alaninamide trifluoroacetate salt

Database IDs

• CAS Number: 177966-72-2
• PubChem SID: 162225174
• PubChem CID: 71308351

CALCULATED PROPERTIES

• Acid pKa: 12.036714
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.8305954
• LogD (pH = 7.4): 0.83801305
• Log P: 1.7231052
• Molar Refractivity: 67.4839 cm^3
• Polarizability: 26.496147 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges