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CAS 137990-82-0 Carbamic acid, (3-chloro-2-oxopropyl)-, 1,1-dimethylethyl ester (9CI) molecular structure lightbox
CAS RN: 137990-82-0

Carbamic acid, (3-chloro-2-oxopropyl)-, 1,1-dimethylethyl ester (9CI)

  • Product code: SSC-047943
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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 137990-82-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

137990-82-0 / tert-butyl N-(3-chloro-2-oxopropyl)carbamate

Standard CAS: 137990-82-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
137990-82-0
Multi CAS
No
Molecular Formula
C8H14ClNO3
Molecular Weight
207.650000
Exact Mass
207.066221
SMILES
CC(C)(C)OC(=O)NCC(=O)CCl
InChI
InChI=1S/C8H14ClNO3/c1-8(2,3)13-7(12)10-5-6(11)4-9/h4-5H2,1-3H3,(H,10,12)
InChIKey
UCZJERMRQOJXHU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.75
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
49.96
TPSA
55.4

LogP / Solubility

WLOGP
1.32
MLOGP
1.16
XLogP3
1.3
Consensus LogP
1.26
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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)
-3.05

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)
Corrosive
Signal
Danger
GHS Hazard Statements
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

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