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CAS 177736-15-1 (6-methoxynaphthalen-2-yl)methanamine, 97%(HPLC) molecular structure lightbox
CAS RN: 177736-15-1

(6-methoxynaphthalen-2-yl)methanamine, 97%(HPLC)

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Batchno.20251006 200mg Out of stock 5-7 business days Inquiry
  • Product code: LINM926669
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177736-15-1 / (6-methoxynaphthalen-2-yl)methanamine

Standard CAS: 177736-15-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
177736-15-1
Multi CAS
No
Molecular Formula
C12H13NO
Molecular Weight
187.240000
Exact Mass
187.099714
SMILES
COC1=CC2=C(C=C1)C=C(C=C2)CN
InChI
InChI=1S/C12H13NO/c1-14-12-5-4-10-6-9(8-13)2-3-11(10)7-12/h2-7H,8,13H2,1H3
InChIKey
MCCAWZYURZFQOX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
58.39
TPSA
35.25

LogP / Solubility

WLOGP
2.31
MLOGP
2.03
XLogP3
2
Consensus LogP
2.11
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (50%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (50%): 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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