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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
105-10-2 / 1-N,4-N-dimethylbenzene-1,4-diamine
N,N'-Dimethyl-P-phenylenediamine | DTXSID40892522 | RefChem:358492
Basic Information
CAS
105-10-2
Multi CAS
Yes
Molecular Formula
C8H12N2
Molecular Weight
136.190000
Exact Mass
136.100048
SMILES
CNC1=CC=C(C=C1)NC
InChI
InChI=1S/C8H12N2/c1-9-7-3-5-8(10-2)6-4-7/h3-6,9-10H,1-2H3
InChIKey
PVRZMTHMPKVOBP-UHFFFAOYSA-N
Synonyms
N,N'-Dimethyl-P-phenylenediamine
DTXSID40892522
RefChem:358492
DTXCID30990723
Alarmine
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
45.54
TPSA
24.06
LogP / Solubility
WLOGP
1.77
MLOGP
1.55
XLogP3
1.9
Consensus LogP
1.74
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.95
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.25
Class (SILICOS-IT)
Moderately 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)
-2.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
