5-bromo-1H-indol-7-amine

• ChemBase ID: 61529
• Molecular Formular: C8H7BrN2
• Molecular Mass: 211.05858
• Monoisotopic Mass: 209.97926023
• SMILES: c1(cc(c2c(c1)cc[nH]2)N)Br
• Canonical SMILES: Brc1cc(N)c2c(c1)cc[nH]2
• InChI: InChI=1S/C8H7BrN2/c9-6-3-5-1-2-11-8(5)7(10)4-6/h1-4,11H,10H2
• InChIKey: ZRTCJQGCGWZTAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-indol-7-amine
• IUPAC Traditional name: 5-bromo-1H-indol-7-amine
• Synonyms: 5-Bromo-1H-indol-7-amine; 5-Bromo-7-indolamine; 7-Amino-5-bromoindole; 7-氨基-5-溴吲哚

Database IDs

• CAS Number: 374537-99-2
• EC Number: 000-000-0
• MDL Number: MFCD02093961
• PubChem SID: 162027270
• PubChem CID: 7010313

CALCULATED PROPERTIES

• Acid pKa: 17.122036
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9870144
• LogD (pH = 7.4): 2.011513
• Log P: 2.0118344
• Molar Refractivity: 49.4677 cm^3
• Polarizability: 19.367504 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-105°C

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%