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CAS 1007171-35-8 methyl 3-{[(tert-butoxy)carbonyl]amino}-5-iodothiophene-2-carboxylate molecular structure lightbox
CAS RN: 1007171-35-8

methyl 3-{[(tert-butoxy)carbonyl]amino}-5-iodothiophene-2-carboxylate

  • Product code: SSC-001400
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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 1007171-35-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1007171-35-8 / methyl 5-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]thiophene-2-carboxylate

methyl 3-{[(tert-butoxy)carbonyl]amino}-5-iodothiophene-2-carboxylate | METHYL 3-([(TERT-BUTOXY)CARBONYL]AMINO)-5-IODOTHIOPHENE-2-CARBOXYLATE | Methyl 3-(((tert-butoxy)carbonyl)amino)-5-iodothiophene-2-carboxylate

Standard CAS: 1007171-35-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1007171-35-8
Multi CAS
No
Molecular Formula
C11H14INO4S
Molecular Weight
383.200000
Exact Mass
382.968830
SMILES
CC(C)(C)OC(=O)NC1=C(SC(=C1)I)C(=O)OC
InChI
InChI=1S/C11H14INO4S/c1-11(2,3)17-10(15)13-6-5-7(12)18-8(6)9(14)16-4/h5H,1-4H3,(H,13,15)
InChIKey
LAVHSSNMRFDSLQ-UHFFFAOYSA-N
Synonyms
methyl 3-{[(tert-butoxy)carbonyl]amino}-5-iodothiophene-2-carboxylate METHYL 3-([(TERT-BUTOXY)CARBONYL]AMINO)-5-IODOTHIOPHENE-2-CARBOXYLATE Methyl 3-(((tert-butoxy)carbonyl)amino)-5-iodothiophene-2-carboxylate RefChem:814700 850-302-9

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
78.23
TPSA
64.63

LogP / Solubility

WLOGP
3.49
MLOGP
3.09
XLogP3
3.6
Consensus LogP
3.39
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.58

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

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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