CAS RN: 34771-04-5
trans-4-(Carbobenzoxyamino)cyclohexanecarboxylic Acid
- Product code: SSC-141375
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: 0.25g, 1g, 5g, 10g
- Available purity: >97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
34771-04-5 / 4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
Basic Information
CAS
34771-04-5
Multi CAS
Yes
Molecular Formula
C15H19NO4
Molecular Weight
277.310000
Exact Mass
277.131408
InChI
InChI=1S/C15H19NO4/c17-14(18)12-6-8-13(9-7-12)16-15(19)20-10-11-4-2-1-3-5-11/h1-5,12-13H,6-10H2,(H,16,19)(H,17,18)
InChIKey
ZVMICQYOGWAOSU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
73.14
TPSA
75.63
LogP / Solubility
WLOGP
2.56
MLOGP
2.26
XLogP3
2.2
Consensus LogP
2.34
Log S (ESOL)
-3.13
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.68
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.06
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
