![CAS 1370705-39-7 3-(Hydroxymethyl)bicyclo[1.1.1]pentane-1-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1370705-39-7.gif)
CAS RN: 1370705-39-7
3-(Hydroxymethyl)bicyclo[1.1.1]pentane-1-carbonitrile
- Product code: SSC-046611
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, 5g, 10g, 25g
- Available purity: >97%
- Inventory rows with stock: 5
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | >97% | 1 In Stock | Hong Kong | Inquiry |
| 0.25g | >97% | 1 In Stock | Hong Kong | Inquiry |
| 1g | >97% | 1 In Stock | Beijing | Inquiry |
| 5g | >97% | 1 In Stock | Hong Kong | Inquiry |
| 10g | >97% | 1 In Stock | Beijing | Inquiry |
| 25g | >97% | 0 Out of Stock | Shenzhen | Inquiry |
1370705-39-7 / 3-(hydroxymethyl)bicyclo[1.1.1]pentane-1-carbonitrile
Basic Information
CAS
1370705-39-7
Multi CAS
No
Molecular Formula
C7H9NO
Molecular Weight
123.150000
Exact Mass
123.068414
SMILES
C1C2(CC1(C2)C#N)CO
InChI
InChI=1S/C7H9NO/c8-4-6-1-7(2-6,3-6)5-9/h9H,1-3,5H2
InChIKey
ICMZHMYZIPFSKI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.86
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
31.42
TPSA
44.02
LogP / Solubility
WLOGP
0.67
MLOGP
0.58
XLogP3
-0.2
Consensus LogP
0.35
Log S (ESOL)
-0.96
Class (ESOL)
Very soluble
Log S (Ali)
-1.06
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.14
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)
-2.99
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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