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CAS 102677-73-6 5-AMINO-2-METHOXY-BENZENEMETHANAMINE DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 102677-73-6

5-AMINO-2-METHOXY-BENZENEMETHANAMINE DIHYDROCHLORIDE

  • Product code: SSC-003962
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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 102677-73-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Beijing Inquiry

102677-73-6 / 3-(aminomethyl)-4-methoxyaniline;dihydrochloride

3-(Aminomethyl)-4-methoxyaniline dihydrochloride | 5-Amino-2-methoxy-benzenemethanamine dihydrochloride | MFCD03424318

Standard CAS: 102677-73-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
102677-73-6
Multi CAS
Yes
Molecular Formula
C8H14Cl2N2O
Molecular Weight
225.110000
Exact Mass
224.048319
SMILES
COC1=C(C=C(C=C1)N)CN.Cl.Cl
InChI
InChI=1S/C8H12N2O.2ClH/c1-11-8-3-2-7(10)4-6(8)5-9;;/h2-4H,5,9-10H2,1H3;2*1H
InChIKey
VVODDXYISDPIKT-UHFFFAOYSA-N
Synonyms
3-(Aminomethyl)-4-methoxyaniline dihydrochloride 5-Amino-2-methoxy-benzenemethanamine dihydrochloride MFCD03424318 Benzenemethanamine, 5-amino-2-methoxy-, hydrochloride (1:2) 3-(aminomethyl)-4-methoxyaniline;dihydrochloride

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
59.79
TPSA
61.27

LogP / Solubility

WLOGP
1.58
MLOGP
1.39
XLogP3
1.58
Consensus LogP
1.52
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.55
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.67
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)
-2.97

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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