2-[(1s,3s,5R,7S)-3-bromoadamantan-1-yl]acetic acid

• ChemBase ID: 141426
• Molecular Formular: C12H17BrO2
• Molecular Mass: 273.16618
• Monoisotopic Mass: 272.04119178
• SMILES: C1[C@@H]2C[C@@]3(C[C@H]1C[C@](C2)(C3)Br)CC(=O)O
• Canonical SMILES: OC(=O)C[C@]12C[C@@H]3C[C@H](C1)C[C@](C2)(C3)Br
• InChI: InChI=1S/C12H17BrO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(14)15/h8-9H,1-7H2,(H,14,15)/t8-,9+,11-,12-
• InChIKey: HFGLWCBEPPFDDJ-VSKBNFNDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1s,3s,5R,7S)-3-bromoadamantan-1-yl]acetic acid
• IUPAC Traditional name: [(1s,3s,5R,7S)-3-bromoadamantan-1-yl]acetic acid
• Synonyms: (3-Bromo-1-adamantyl)acetic acid; 3-Bromotricyclo[3.3.1.13,7]decane-1-acetic acid; 3-Bromoadamantane-1-acetic acid; (3-溴-1-金刚烷基)乙酸; 3-溴三环[3.3.1.13,7]癸烷-1-乙酸; 3-溴金刚烷-1-乙酸

Database IDs

• CAS Number: 17768-34-2
• MDL Number: MFCD00154387
• PubChem SID: 162235660
• PubChem CID: 703012

CALCULATED PROPERTIES

• Acid pKa: 3.9368546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9670972
• LogD (pH = 7.4): -0.6568708
• Log P: 2.5372906
• Molar Refractivity: 60.6541 cm^3
• Polarizability: 23.939379 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194-200 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H17BrO2

DETAILS

Sigma Aldrich - 691860

Packaging
1 g in glass bottle