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CAS 305-03-3 Chlorambucil molecular structure lightbox
CAS RN: 305-03-3

Chlorambucil

  • Product code: SSC-135069
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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 305-03-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

305-03-3 / 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid

Standard CAS: 305-03-3 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
305-03-3
Multi CAS
Yes
Molecular Formula
C14H19CL2NO2
Molecular Weight
304.200000
Exact Mass
303.079284
InChI
InChI=1S/C14H19Cl2NO2/c15-8-10-17(11-9-16)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7H,1-3,8-11H2,(H,18,19)
InChIKey
JCKYGMPEJWAADB-UHFFFAOYSA-N

Physical Properties

Melting Point
147 to 151 °F (NTP, 1992) 65 °C
Physical Description
Chlorambucil appears as white to pale beige crystalline or granular powder with a slight odor. Melting point 65-69 °C. Solid
Appearance
Off-white, slightly granular powder Flattened needles from petroleum ether Fine white crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
80.67
TPSA
40.54

LogP / Solubility

WLOGP
3.38
MLOGP
2.99
XLogP3
1.7
Consensus LogP
2.69
Log S (ESOL)
-3.49
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.52
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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