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CAS 100-96-9 1,3-Benzenediamine, 5-methoxy- molecular structure lightbox
CAS RN: 100-96-9

1,3-Benzenediamine, 5-methoxy-

  • Product code: SSC-000034
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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 100-96-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

100-96-9 / 5-methoxybenzene-1,3-diamine

5-Methoxybenzene-1,3-diamine | 100-96-9 | DTXSID90512526

Standard CAS: 100-96-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100-96-9
Multi CAS
No
Molecular Formula
C7H10N2O
Molecular Weight
138.170000
Exact Mass
138.079313
SMILES
COC1=CC(=CC(=C1)N)N
InChI
InChI=1S/C7H10N2O/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,8-9H2,1H3
InChIKey
FLDIDKTWHOYFMG-UHFFFAOYSA-N
Synonyms
5-Methoxybenzene-1,3-diamine 100-96-9 DTXSID90512526 RefChem:303843 DTXCID00463333

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
41.82
TPSA
61.27

LogP / Solubility

WLOGP
0.86
MLOGP
0.75
XLogP3
1.2
Consensus LogP
0.94
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.31
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.39
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)
-2.95

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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