adamantan-1-yltris(hydroxymethyl)phosphanium chloride

• ChemBase ID: 157737
• Molecular Formular: C13H24ClO3P
• Molecular Mass: 294.754621
• Monoisotopic Mass: 294.11515894
• SMILES: C1C2CC3CC1CC(C2)(C3)[P+](CO)(CO)CO.[Cl-]
• Canonical SMILES: OC[P+](C12CC3CC(C2)CC(C1)C3)(CO)CO.[Cl-]
• InChI: InChI=1S/C13H24O3P.ClH/c14-7-17(8-15,9-16)13-4-10-1-11(5-13)3-12(2-10)6-13;/h10-12,14-16H,1-9H2;1H/q+1;/p-1
• InChIKey: NKBZBQPQAFPKJW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: adamantan-1-yltris(hydroxymethyl)phosphanium chloride
• IUPAC Traditional name: adamantan-1-yltris(hydroxymethyl)phosphanium chloride
• Synonyms: Adaphotris

Database IDs

• MDL Number: MFCD01310325
• PubChem SID: 24891110; 162251874
• PubChem CID: 389144

CALCULATED PROPERTIES

• Acid pKa: 14.217197
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.6624669
• LogD (pH = 7.4): -0.66246694
• Log P: -0.6624669
• Molar Refractivity: 67.4694 cm^3
• Polarizability: 27.4527 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95% (NMR)

DETAILS

Sigma Aldrich - A6597

Biochem/physiol Actions
50 μM inhibits Ca2+/2H+ exchange system of liver mitochondria.