(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylic acid hydrochloride

• ChemBase ID: 140723
• Molecular Formular: C8H12ClNO2
• Molecular Mass: 189.63938
• Monoisotopic Mass: 189.05565631
• SMILES: C1[C@H]2C=C[C@@H]1[C@H]([C@H]2C(=O)O)N.Cl
• Canonical SMILES: OC(=O)[C@H]1[C@@H]2C=C[C@H]([C@H]1N)C2.Cl
• InChI: InChI=1S/C8H11NO2.ClH/c9-7-5-2-1-4(3-5)6(7)8(10)11;/h1-2,4-7H,3,9H2,(H,10,11);1H/t4-,5+,6+,7-;/m1./s1
• InChIKey: JZBHUJIMERBHKY-BZUDZRPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylic acid hydrochloride
• Synonyms: exo-cis-3-Aminobicyclo[2.2.1]hept-5-ene-2-carboxylic acid hydrochloride; 3-氧-氨基双环[2.2.1]庚-5-烯-2-氧-羧酸 盐酸盐

Database IDs

• CAS Number: 947601-81-2
• MDL Number: MFCD07783734
• PubChem SID: 162234963
• PubChem CID: 43865923

CALCULATED PROPERTIES

• Acid pKa: 3.9155304
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3375604
• LogD (pH = 7.4): -2.328707
• Log P: -2.328717
• Molar Refractivity: 40.7525 cm^3
• Polarizability: 15.820687 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥97.0% (AT)
• Empirical Formula (Hill Notation): C8H11NO2 · HCl