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CAS 1001414-56-7 C-(5-BROMO-THIOPHEN-2-YL)-METHYLAMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1001414-56-7

C-(5-BROMO-THIOPHEN-2-YL)-METHYLAMINE HYDROCHLORIDE

  • Product code: SSC-000537
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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: 5g
  • Available purity: ＞97%
  • 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 1001414-56-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Hong Kong Inquiry

1001414-56-7 / (5-bromothiophen-2-yl)methanamine;hydrochloride

(5-Bromothiophen-2-yl)methanamine hydrochloride | RefChem:403888 | 839-938-8

Standard CAS: 1001414-56-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1001414-56-7
Multi CAS
Yes
Molecular Formula
C5H7BrClNS
Molecular Weight
228.540000
Exact Mass
226.917110
SMILES
C1=C(SC(=C1)Br)CN.Cl
InChI
InChI=1S/C5H6BrNS.ClH/c6-5-2-1-4(3-7)8-5;/h1-2H,3,7H2;1H
InChIKey
DWYVWUCEDHIAMH-UHFFFAOYSA-N
Synonyms
(5-Bromothiophen-2-yl)methanamine hydrochloride RefChem:403888 839-938-8 MFCD08752581 2-Thiophenemethanamine, 5-bromo-, hydrochloride (1:1)

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
47.16
TPSA
26.02

LogP / Solubility

WLOGP
2.39
MLOGP
2.11
XLogP3
2.39
Consensus LogP
2.3
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly 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)
-2.42

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): 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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