CAS RN: 205639-89-0
3-ENDO-HYDROXYMETHYLBICYCLO[2.2.1!HEPTYL-2-ENDO-AMINE HYDROCHLORIDE, 99+%
- Product code: SSC-096864
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
205639-89-0 / [(1R,2R,3S,4S)-3-amino-2-bicyclo[2.2.1]heptanyl]methanol;hydrochloride
Basic Information
CAS
205639-89-0
Multi CAS
No
Molecular Formula
C8H16ClNO
Molecular Weight
177.670000
Exact Mass
177.092042
SMILES
C1C[C@H]2C[C@@H]1[C@H]([C@H]2N)CO.Cl
InChI
InChI=1S/C8H15NO.ClH/c9-8-6-2-1-5(3-6)7(8)4-10;/h5-8,10H,1-4,9H2;1H/t5-,6+,7-,8+;/m1./s1
InChIKey
JBSSFLCCAAVUFA-ICDZOTBQSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
1
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
46.63
TPSA
46.25
LogP / Solubility
WLOGP
0.77
MLOGP
0.68
XLogP3
0.77
Consensus LogP
0.74
Log S (ESOL)
-1.36
Class (ESOL)
Soluble
Log S (Ali)
-1.58
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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