(1S,3S)-1-aminocyclopentane-1,3-dicarboxylic acid

• ChemBase ID: 131047
• Molecular Formular: C7H11NO4
• Molecular Mass: 173.16654
• Monoisotopic Mass: 173.06880784
• SMILES: C1C[C@](C[C@H]1C(=O)O)(C(=O)O)N
• Canonical SMILES: OC(=O)[C@H]1CC[C@@](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)/t4-,7-/m0/s1
• InChIKey: YFYNOWXBIBKGHB-FFWSUHOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3S)-1-aminocyclopentane-1,3-dicarboxylic acid
• IUPAC Traditional name: (1S,3S)-1-aminocyclopentane-1,3-dicarboxylic acid
• Synonyms: (±)-trans-1-Amino-1,3-dicarboxycyclopentane; (±)-trans-1-Aminocyclopentane-1,3-dicarboxylic acid (according to CAS®, IUPAC); cis-ACPD; (±)-1-Amino-cis-cyclopentane-1,3-dicarboxylic acid

Database IDs

• CAS Number: 477331-06-9
• MDL Number: MFCD00132879
• Beilstein Number: 4673375
• PubChem SID: 162225325
• PubChem CID: 6604704

CALCULATED PROPERTIES

• 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
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

DETAILS

Sigma Aldrich - A8188

Linkage
Inactive isomer of ACPD
法律信息
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