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CAS 101252-45-3 Toluene–alpha-,2-diamine, 3-methoxy- (6CI) molecular structure lightbox
CAS RN: 101252-45-3

Toluene–alpha-,2-diamine, 3-methoxy- (6CI)

  • Product code: SSC-002097
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 101252-45-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Shenzhen Inquiry

101252-45-3 / 2-(aminomethyl)-6-methoxyaniline

Toluene--alpha-,2-diamine, 3-methoxy- (6CI) | 2-(aminomethyl)-6-methoxyaniline | 2-Amino-3-methoxybenzylamin

Standard CAS: 101252-45-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
101252-45-3
Multi CAS
No
Molecular Formula
C8H12N2O
Molecular Weight
152.190000
Exact Mass
152.094963
SMILES
COC1=CC=CC(=C1N)CN
InChI
InChI=1S/C8H12N2O/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4H,5,9-10H2,1H3
InChIKey
MGAQBJVPXJZUPK-UHFFFAOYSA-N
Synonyms
Toluene--alpha-,2-diamine, 3-methoxy- (6CI) 2-(aminomethyl)-6-methoxyaniline 2-Amino-3-methoxybenzylamin SCHEMBL1161154 SCHEMBL1353991

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
45.3
TPSA
61.27

LogP / Solubility

WLOGP
0.74
MLOGP
0.64
XLogP3
0.6
Consensus LogP
0.66
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.5
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)
-3.13

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

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