5-bromopyridine-2,3-diamine

• ChemBase ID: 51705
• Molecular Formular: C5H6BrN3
• Molecular Mass: 188.02524
• Monoisotopic Mass: 186.97450921
• SMILES: c1(c(cc(cn1)Br)N)N
• Canonical SMILES: Brc1cnc(c(c1)N)N
• InChI: InChI=1S/C5H6BrN3/c6-3-1-4(7)5(8)9-2-3/h1-2H,7H2,(H2,8,9)
• InChIKey: YRGMYJUKFJPNPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromopyridine-2,3-diamine
• IUPAC Traditional name: 5-bromopyridine-2,3-diamine
• Synonyms: 2,3-Diamino-5-bromopyridine; 2,3-diamino-5-bromopyridine; 5-Bromo-2,3-diaminopyridine; 5-Bromo-2,3-diaminopyridine; 5-bromopyridine-2,3-diamine; 2,3-二氨基-5-溴吡啶; 5-溴-2,3-二氨基吡啶

Database IDs

• CAS Number: 38875-53-5
• EC Number: 254-172-9
• MDL Number: MFCD00460094
• Beilstein Number: 119436
• PubChem SID: 24879236; 162056468
• PubChem CID: 691156

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17054418
• LogD (pH = 7.4): 0.45559326
• Log P: 0.46093163
• Molar Refractivity: 41.2382 cm^3
• Polarizability: 14.643752 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-161°C; 155 °C (dec.)(lit.); 155(dec.)°C
• Hydrophobicity(logP): 0.989

Safety Information

• Storage Warning: Irritant; IRRITANT-HARMFUL
• European Hazard Symbols: X; Irritant (Xi)
• UN Number: UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H6BrN3

DETAILS

Sigma Aldrich - 551899

Packaging
5, 25 g in glass bottle