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CAS 112100-39-7 BUTANOIC ACID, 3-HYDROXY-4-IODO-, ETHYL ESTER, (S) molecular structure lightbox
CAS RN: 112100-39-7

BUTANOIC ACID, 3-HYDROXY-4-IODO-, ETHYL ESTER, (S)

  • Product code: SSC-012595
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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 112100-39-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

112100-39-7 / ethyl (3S)-3-hydroxy-4-iodobutanoate

ethyl 3-hydroxy-4-iodobutanoate | MFCD24524539 | Ethyl 3-hydroxy-4-iodo-butanoate

Standard CAS: 112100-39-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112100-39-7
Multi CAS
Yes
Molecular Formula
C6H11IO3
Molecular Weight
258.050000
Exact Mass
257.975290
SMILES
CCOC(=O)C[C@@H](CI)O
InChI
InChI=1S/C6H11IO3/c1-2-10-6(9)3-5(8)4-7/h5,8H,2-4H2,1H3/t5-/m0/s1
InChIKey
SMWBHOKQXGBYJN-YFKPBYRVSA-N
Synonyms
ethyl 3-hydroxy-4-iodobutanoate MFCD24524539 Ethyl 3-hydroxy-4-iodo-butanoate Butanoic acid, 3-hydroxy-4-iodo-, ethyl ester ethyl3-hydroxy-4-iodobutanoate

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.14
TPSA
46.53

LogP / Solubility

WLOGP
0.74
MLOGP
0.65
XLogP3
0.9
Consensus LogP
0.76
Log S (ESOL)
-1.64
Class (ESOL)
Soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.43
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)
-3.77

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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