methyl 3-(2-amino-5-bromopyridin-3-yl)prop-2-enoate

• ChemBase ID: 23776
• Molecular Formular: C9H9BrN2O2
• Molecular Mass: 257.08396
• Monoisotopic Mass: 255.98473954
• SMILES: c1(cnc(c(c1)/C=C/C(=O)OC)N)Br
• Canonical SMILES: COC(=O)/C=C/c1cc(Br)cnc1N
• InChI: InChI=1S/C9H9BrN2O2/c1-14-8(13)3-2-6-4-7(10)5-12-9(6)11/h2-5H,1H3,(H2,11,12)/b3-2+
• InChIKey: WJNCXHOWXDOKDL-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-amino-5-bromopyridin-3-yl)prop-2-enoate; methyl (2E)-3-(2-amino-5-bromopyridin-3-yl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(2-amino-5-bromopyridin-3-yl)prop-2-enoate; methyl (2E)-3-(2-amino-5-bromopyridin-3-yl)prop-2-enoate
• Synonyms: 3-(2-Amino-5-bromo-pyridin-3-yl)-acrylic acid methyl ester; 3-(2-Amino-5-bromo-pyridin-3-yl)-acrylic acid methyl ester

Database IDs

• CAS Number: 912760-74-8
• MDL Number: MFCD07781129
• PubChem SID: 160987083
• PubChem CID: 24229203

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7545067
• LogD (pH = 7.4): 1.8308529
• Log P: 1.8319254
• Molar Refractivity: 58.3088 cm^3
• Polarizability: 21.442955 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C9H9BrN2O2

DETAILS

Sigma Aldrich - ADE000403

Other Notes
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