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CAS 104700-42-7 (E)-tert-Butyl (4-hydroxybut-2-en-1-yl)carbamate molecular structure lightbox
CAS RN: 104700-42-7

(E)-tert-Butyl (4-hydroxybut-2-en-1-yl)carbamate

  • Product code: SSC-006461
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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 104700-42-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

104700-42-7 / tert-butyl N-[(E)-4-hydroxybut-2-enyl]carbamate

tert-butyl N-(4-hydroxybut-2-en-1-yl)carbamate | RefChem:896147 | 857-568-5

Standard CAS: 104700-42-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104700-42-7
Multi CAS
Yes
Molecular Formula
C9H17NO3
Molecular Weight
187.240000
Exact Mass
187.120843
SMILES
CC(C)(C)OC(=O)NC/C=C/CO
InChI
InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-6-4-5-7-11/h4-5,11H,6-7H2,1-3H3,(H,10,12)/b5-4+
InChIKey
VYNNEQMTIKFYLS-SNAWJCMRSA-N
Synonyms
tert-butyl N-(4-hydroxybut-2-en-1-yl)carbamate RefChem:896147 857-568-5 (E)-tert-Butyl (4-hydroxybut-2-en-1-yl)carbamate MFCD29918785

Computed Properties

Structural Parameters

Heavy atom count
13
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
50.46
TPSA
58.56

LogP / Solubility

WLOGP
1.06
MLOGP
0.93
XLogP3
0.6
Consensus LogP
0.86
Log S (ESOL)
-1.47
Class (ESOL)
Soluble
Log S (Ali)
-1.86
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.12
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)
-3.11

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
1.5

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] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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