1-aminocyclopentane-1,3-dicarboxylic acid

• ChemBase ID: 105303
• Molecular Formular: C7H11NO4
• Molecular Mass: 173.16654
• Monoisotopic Mass: 173.06880784
• SMILES: NC1(CCC(C1)C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1CCC(C1)(N)C(=O)O
• InChI: InChI=1S/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)
• InChIKey: YFYNOWXBIBKGHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminocyclopentane-1,3-dicarboxylic acid
• IUPAC Systematic name: 1-Aminocyclopentane-1,3-dicarboxylic acid
• IUPAC Traditional name: ACPD
• Synonyms: ACPD; (±)-1-AMINOCYCLOPENTANE-cis-1,3-DICARBOXYLIC ACID; (±)-1-AMINOCYCLOPENTANE-trans-1,3-DICARBOXYLIC ACID

Database IDs

• CAS Number: 39026-63-6; 39026-64-7
• PubChem SID: 162092094
• PubChem CID: 1310
• CHEMBL: 168278
• Chemspider ID: 1270
• MeSH Name: 1-amino-1,3-dicarboxycyclopentane
• Wikipedia Title: ACPD

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 1.8967843
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.8816943
• LogD (pH = 7.4): -5.6090703
• Log P: -2.6539378
• Molar Refractivity: 38.6963 cm^3
• Polarizability: 15.608209 Å^3
• Polar Surface Area: 100.62 Å^2

PROPERTIES

Physical Property

• Solubility: 20 g dm^-3 in water; 240 mg dm^-3 in ethanol
• Apperance: White crystals
• Partition Coefficient: -0.709
• pKa: 2.112
• pKb: 11.885
• Isoelectric Point: 2.84

Safety Information

• Storage Condition: Room Temperature (15-30°C), Protect from light
• RTECS: GY4060000 (1S,3R)
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R20/21/22, R36/37/38
• Safety Statements: S26, S36/37
• GHS Pictograms: GHS exclamation mark
• GHS Signal Word: Warning
• GHS Hazard statements: 302, 312, 315, 319, 332, 335
• GHS Precautionary statements: 261, 280, 305+351+338

DETAILS

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