(1R,2R,3R,4S)-3-(propan-2-yl)bicyclo[2.2.1]heptan-2-amine hydrochloride

• ChemBase ID: 131902
• Molecular Formular: C10H20ClN
• Molecular Mass: 189.7255
• Monoisotopic Mass: 189.12842733
• SMILES: CC(C)[C@@H]1[C@H]2CC[C@H](C2)[C@H]1N.Cl
• Canonical SMILES: CC([C@@H]1[C@H]2CC[C@@H]([C@H]1N)C2)C.Cl
• InChI: InChI=1S/C10H19N.ClH/c1-6(2)9-7-3-4-8(5-7)10(9)11;/h6-10H,3-5,11H2,1-2H3;1H/t7-,8+,9+,10+;/m0./s1
• InChIKey: KSTGYMXUFHCTSM-XMJXCIAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3R,4S)-3-(propan-2-yl)bicyclo[2.2.1]heptan-2-amine hydrochloride
• IUPAC Traditional name: (1R,2R,3R,4S)-3-isopropylbicyclo[2.2.1]heptan-2-amine hydrochloride
• Synonyms: (2-endo, 3-exo)-3-(Methylethyl)-bicyclo[2.2.1]heptan-2-amine hydrochloride; AGN 192403 hydrochloride

Database IDs

• CAS Number: 175521-95-6
• MDL Number: MFCD01321069
• PubChem SID: 162226179
• PubChem CID: 52941682

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0146401
• LogD (pH = 7.4): -0.76145834
• Log P: 2.0140696
• Molar Refractivity: 47.1712 cm^3
• Polarizability: 19.244478 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble20 mg/mL
• Apperance: off-white

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

Pharmacology Properties

• Gene Information: human ... NISCH(11188)

DETAILS

Sigma Aldrich - A252

Biochem/physiol Actions
I1 imidazoline receptor ligand.