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CAS 110270-49-0 1,3-Propanediol, 2-(phenylMethyl)-, 1-acetate, (2R)- molecular structure lightbox
CAS RN: 110270-49-0

1,3-Propanediol, 2-(phenylMethyl)-, 1-acetate, (2R)-

  • Product code: SSC-011410
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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 110270-49-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

110270-49-0 / [(2R)-2-benzyl-3-hydroxypropyl] acetate

(R)-2-Benzyl-3-hydroxypropyl Acetate | [(2R)-2-benzyl-3-hydroxypropyl] acetate | (2R)-2-(phenylmethyl)-1,3-propanediol 1-Acetate; (R)-2-(Phenylmethyl)-1,3-propanediol Monoacetate

Standard CAS: 110270-49-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110270-49-0
Multi CAS
Yes
Molecular Formula
C12H16O3
Molecular Weight
208.250000
Exact Mass
208.109944
SMILES
CC(=O)OC[C@H](CC1=CC=CC=C1)CO
InChI
InChI=1S/C12H16O3/c1-10(14)15-9-12(8-13)7-11-5-3-2-4-6-11/h2-6,12-13H,7-9H2,1H3/t12-/m1/s1
InChIKey
CBYFARAUSMBSDY-GFCCVEGCSA-N
Synonyms
(R)-2-Benzyl-3-hydroxypropyl Acetate [(2R)-2-benzyl-3-hydroxypropyl] acetate (2R)-2-(phenylmethyl)-1,3-propanediol 1-Acetate; (R)-2-(Phenylmethyl)-1,3-propanediol Monoacetate 2-Benzyl-3-hydroxypropyl (R)-Acetate (2R)-2-BENZYL-3-HYDROXYPROPYL ACETATE

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.35
TPSA
46.53

LogP / Solubility

WLOGP
1.4
MLOGP
1.23
XLogP3
1.6
Consensus LogP
1.41
Log S (ESOL)
-1.98
Class (ESOL)
Soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
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

Drug-likeness / Medicinal Chemistry

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

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