Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
111180-78-0 / 2-methylnaphthalen-1-amine;hydrochloride
1-Amino-2-methylnaphthalene Hydrochloride | RefChem:429205 | 668-902-2
Basic Information
CAS
111180-78-0
Multi CAS
No
Molecular Formula
C11H12ClN
Molecular Weight
193.670000
Exact Mass
193.065827
SMILES
CC1=C(C2=CC=CC=C2C=C1)N.Cl
InChI
InChI=1S/C11H11N.ClH/c1-8-6-7-9-4-2-3-5-10(9)11(8)12;/h2-7H,12H2,1H3;1H
InChIKey
PEBKGVSIRFSIGW-UHFFFAOYSA-N
Synonyms
1-Amino-2-methylnaphthalene Hydrochloride
RefChem:429205
668-902-2
2-methylnaphthalen-1-amine hydrochloride
2-methylnaphthalen-1-amine;hydrochloride
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
10
Fraction Csp3
0.09
H-bond acceptors
1
H-bond donors
1
Molar refractivity
60.35
TPSA
26.02
LogP / Solubility
WLOGP
3.15
MLOGP
2.77
XLogP3
3.15
Consensus LogP
3.02
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.66
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
