2-amino-2-(3-bromoadamantan-1-yl)acetic acid

• ChemBase ID: 35832
• Molecular Formular: C12H18BrNO2
• Molecular Mass: 288.18082
• Monoisotopic Mass: 287.05209082
• SMILES: C12(C(C(=O)O)N)CC3(CC(C1)CC(C2)C3)Br
• Canonical SMILES: OC(=O)C(C12CC3CC(C1)CC(C2)(C3)Br)N
• InChI: InChI=1S/C12H18BrNO2/c13-12-4-7-1-8(5-12)3-11(2-7,6-12)9(14)10(15)16/h7-9H,1-6,14H2,(H,15,16)
• InChIKey: JKZHWZNAURVYFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3-bromoadamantan-1-yl)acetic acid
• IUPAC Traditional name: amino(3-bromoadamantan-1-yl)acetic acid
• Synonyms: Amino(3-bromo-1-adamantyl)acetic acid

Database IDs

• MDL Number: MFCD01838117
• PubChem SID: 160999139
• PubChem CID: 5161476

CALCULATED PROPERTIES

• Acid pKa: 1.7386905
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5472623
• LogD (pH = 7.4): -0.5523665
• Log P: -0.5473629
• Molar Refractivity: 63.6498 cm^3
• Polarizability: 25.464617 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.10873

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%