(3R,5S,7s)-adamantan-1-amine; but-2-enedioic acid

• ChemBase ID: 136969
• Molecular Formular: C14H21NO4
• Molecular Mass: 267.32084
• Monoisotopic Mass: 267.14705816
• SMILES: C1[C@@H]2C[C@]3(C[C@@H](C2)C[C@@H]1C3)N.C(=C\C(=O)O)/C(=O)O
• Canonical SMILES: N[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3.OC(=O)/C=C/C(=O)O
• InChI: InChI=1S/C10H17N.C4H4O4/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;5-3(6)1-2-4(7)8/h7-9H,1-6,11H2;1-2H,(H,5,6)(H,7,8)/t7-,8+,9-,10-
• InChIKey: FCPWWNYHIIPYKE-SOVZANNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S,7s)-adamantan-1-amine; but-2-enedioic acid
• IUPAC Traditional name: amantidine; butenedioic acid
• Synonyms: 1-Aminoadamantane fumarate; 1-Adamantanamine fumarate; 1-金刚烷胺延胡索酸盐

Database IDs

• CAS Number: 80789-67-9
• MDL Number: MFCD00074733
• PubChem SID: 162231236
• PubChem CID: 20836086

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.5643042
• LogD (pH = 7.4): -1.3837394
• Log P: 1.4659475
• Molar Refractivity: 45.5356 cm^3
• Polarizability: 18.504875 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23/24/25-36/37/38-40
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H315-H319-H331-H335-H351
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C14H21NO4