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CAS 120219-17-2 Methyl (2S,3S)-2-Isocyanato-3-methylvalerate molecular structure lightbox
CAS RN: 120219-17-2

Methyl (2S,3S)-2-Isocyanato-3-methylvalerate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260322 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-021074
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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: ≥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 120219-17-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

120219-17-2 / methyl (2S,3S)-2-isocyanato-3-methylpentanoate

methyl (2S,3S)-2-isocyanato-3-methyl-pentanoate | SCHEMBL4607095 | AKOS006230080

Standard CAS: 120219-17-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
120219-17-2
Multi CAS
Yes
Molecular Formula
C8H13NO3
Molecular Weight
171.190000
Exact Mass
171.089543
SMILES
CC[C@H](C)[C@@H](C(=O)OC)N=C=O
InChI
InChI=1S/C8H13NO3/c1-4-6(2)7(9-5-10)8(11)12-3/h6-7H,4H2,1-3H3/t6-,7-/m0/s1
InChIKey
OLHBZFKROSWSCI-BQBZGAKWSA-N
Synonyms
methyl (2S,3S)-2-isocyanato-3-methyl-pentanoate SCHEMBL4607095 AKOS006230080 SB47862 methyl 2-isocyanato-3-methyl-pentanoate

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
43.38
TPSA
55.73

LogP / Solubility

WLOGP
0.91
MLOGP
0.8
XLogP3
2.8
Consensus LogP
1.5
Log S (ESOL)
-1.21
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
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)
-3.12

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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