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CAS 112904-73-1 2H-1-BENZOPYRAN-3-AMINE,3,4-DIHYDRO-8-METHOXY- molecular structure lightbox
CAS RN: 112904-73-1

2H-1-BENZOPYRAN-3-AMINE,3,4-DIHYDRO-8-METHOXY-

  • Product code: SSC-013172
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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 112904-73-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

112904-73-1 / 8-methoxy-3,4-dihydro-2H-chromen-3-amine

8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine | DTXSID20552713 | RefChem:312138

Standard CAS: 112904-73-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112904-73-1
Multi CAS
Yes
Molecular Formula
C10H13NO2
Molecular Weight
179.220000
Exact Mass
179.094629
SMILES
COC1=CC=CC2=C1OCC(C2)N
InChI
InChI=1S/C10H13NO2/c1-12-9-4-2-3-7-5-8(11)6-13-10(7)9/h2-4,8H,5-6,11H2,1H3
InChIKey
YPFAOXHRMCVHOP-UHFFFAOYSA-N
Synonyms
8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine DTXSID20552713 RefChem:312138 DTXCID10503496 859-564-9

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
50.17
TPSA
44.48

LogP / Solubility

WLOGP
0.96
MLOGP
0.84
XLogP3
1
Consensus LogP
0.93
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-1.72
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.74
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
Leadlikeness
No
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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