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CAS 168903-12-6 1H-Inden-4-ol, 1-amino-2,3-dihydro-5-methoxy- hydrochloride molecular structure lightbox
CAS RN: 168903-12-6

1H-Inden-4-ol, 1-amino-2,3-dihydro-5-methoxy- hydrochloride

  • Product code: SSC-073607
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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 168903-12-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

168903-12-6 / 1-amino-5-methoxy-2,3-dihydro-1H-inden-4-ol;hydrochloride

Standard CAS: 168903-12-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
168903-12-6
Multi CAS
No
Molecular Formula
C10H14ClNO2
Molecular Weight
215.670000
Exact Mass
215.071306
SMILES
COC1=C(C2=C(C=C1)C(CC2)N)O.Cl
InChI
InChI=1S/C10H13NO2.ClH/c1-13-9-5-3-6-7(10(9)12)2-4-8(6)11;/h3,5,8,12H,2,4,11H2,1H3;1H
InChIKey
UPLHTCPMLSJXAW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
57.16
TPSA
55.48

LogP / Solubility

WLOGP
1.77
MLOGP
1.56
XLogP3
1.77
Consensus LogP
1.7
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-2.78

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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