(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid hydrate

• ChemBase ID: 158482
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C1C[C@@H]2C[C@H]1[C@@H]([C@@H]2N)C(=O)O.O
• Canonical SMILES: OC(=O)[C@H]1[C@H]2CC[C@@H]([C@H]1N)C2.O
• InChI: InChI=1S/C8H13NO2.H2O/c9-7-5-2-1-4(3-5)6(7)8(10)11;/h4-7H,1-3,9H2,(H,10,11);1H2/t4-,5+,6-,7+;/m0./s1
• InChIKey: KGMHNVXXWOSXSF-DABREVLYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid hydrate
• IUPAC Traditional name: (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylic acid hydrate
• Synonyms: cis-endo-3-Aminobicyclo[2.2.1]heptane-2-carboxylic acid monohydrate; 顺-内-3-氨基双环[2.2.1]庚烷-2-羧酸 一水合物

Database IDs

• CAS Number: 104308-53-4
• MDL Number: MFCD00149386
• Beilstein Number: 3127484
• PubChem SID: 24846015; 162252618
• PubChem CID: 69061735

CALCULATED PROPERTIES

• Acid pKa: 3.9939551
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.977434
• LogD (pH = 7.4): -1.9667741
• Log P: -1.9668391
• Molar Refractivity: 39.6359 cm^3
• Polarizability: 16.067627 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~275 °C (dec.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

Product Information

• Purity: ≥97.0% (CHN)
• Empirical Formula (Hill Notation): C8H13NO2 · H2O