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CAS 497-04-1 2-Chloro-1,3-propanediol molecular structure lightbox
CAS RN: 497-04-1

2-Chloro-1,3-propanediol

  • Product code: SSC-155955
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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 497-04-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

497-04-1 / 2-chloropropane-1,3-diol

Standard CAS: 497-04-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
497-04-1
Multi CAS
Yes
Molecular Formula
C3H7CLO2
Molecular Weight
110.540000
Exact Mass
110.013457
InChI
InChI=1S/C3H7ClO2/c4-3(1-5)2-6/h3,5-6H,1-2H2
InChIKey
DYPJJAAKPQKWTM-UHFFFAOYSA-N

Physical Properties

Boiling Point
295 °F at 18 mmHg (NTP, 1992)
Density
1.3219 at 68 °F (NTP, 1992) - Denser than water; will sink
Physical Description
2-chloro-1,3-propanediol is a colorless liquid. (NTP, 1992)
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
6
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
23.81
TPSA
40.46

LogP / Solubility

WLOGP
-0.42
MLOGP
-0.38
XLogP3
-1
Consensus LogP
-0.6
Log S (ESOL)
-0.13
Class (ESOL)
Very soluble
Log S (Ali)
-0.16
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.27
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-3.69

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

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